 | | 213 | | Name: | 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID | | Formula: | C34 H29 F2 N3 O6 P2 | | SMILES: | O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O | | InChi: | InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1 | | Definition date: | 2003-08-18 | | Last modified: | 2011-06-04 | | Identifier: | {4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid |
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 | | 214 | | Name: | 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID | | Formula: | C38 H32 F2 N4 O6 P2 | | SMILES: | O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C | | InChi: | InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1 | | Definition date: | 2003-08-19 | | Last modified: | 2011-06-04 | | Identifier: | (6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid |
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 | | 215 | | Name: | (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME | | Formula: | C27 H27 N5 O2 | | SMILES: | ON=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5 | | InChi: | InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24- | | Definition date: | 2006-01-11 | | Last modified: | 2011-06-04 | | Identifier: | (1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime |
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 | | MGO | | Name: | [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE | | Formula: | C12 H20 N4 O14 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1c[n+](c2c1C=C(N)NC2=O)C)C(O)C3O | | InChi: | InChI=1S/C12H19N4O14P3/c1-15-4-16(5-2-7(13)14-11(19)8(5)15)12-10(18)9(17)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6,9-10,12,17-18H,3H2,1H3,(H6-,13,14,19,20,21,22,23,24,25,26)/p+1/t6-,9-,10-,12-/m1/s1 | | Definition date: | 2007-08-16 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-1-{5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-3-methyl-4-oxo-4,5-dihydro-1H-imidazo[4,5-c]pyridin-3-ium |
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 | | MGP | | Name: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE | | Formula: | C11 H19 N5 O14 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N)NC1=O)C)C(O)C3O | | InChi: | InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2001-05-16 | | Last modified: | 2011-06-04 | | Identifier: | 7-methylguanosine 5'-(tetrahydrogen triphosphate) |
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 | | MGQ | | Name: | 7-BENZYL GUANINE MONOPHOSPHATE | | Formula: | C17 H21 N5 O8 P | | SMILES: | O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O)Cc4ccccc4 | | InChi: | InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1 | | Definition date: | 2007-08-16 | | Last modified: | 2011-06-04 | | Identifier: | 7-benzylguanosine 5'-(dihydrogen phosphate) |
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 | | 218 | | Name: | 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM | | Formula: | C14 H19 N4 O | | SMILES: | n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO | | InChi: | InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1 | | Definition date: | 2006-07-24 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium |
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 | | MGR | | Name: | MALACHITE GREEN | | Formula: | C23 H25 N2 | | SMILES: | C(=C1C=C/C(=[N+](/C)C)C=C1)(c2ccccc2)c3ccc(N(C)C)cc3 | | InChi: | InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 | | Definition date: | 2001-09-12 | | Last modified: | 2011-06-04 | | Identifier: | N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium |
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 | | MGT | | Name: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE | | Formula: | C11 H20 N5 O14 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O | | InChi: | InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 7-methylguanosine 5'-(tetrahydrogen triphosphate) |
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 | | MGV | | Name: | P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE | | Formula: | C17 H20 F N5 O8 P | | SMILES: | Fc1ccc(cc1)C[n+]3c2c(N=C(N)NC2=O)n(c3)C4OC(C(O)C4O)COP(=O)(O)O | | InChi: | InChI=1S/C17H19FN5O8P/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,24-25H,5-6H2,(H4-,19,20,21,26,27,28,29)/p+1/t10-,12-,13-,16-/m1/s1 | | Definition date: | 2007-08-16 | | Last modified: | 2011-06-04 | | Identifier: | 7-(4-fluorobenzyl)guanosine 5'-(dihydrogen phosphate) |
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 | | MH4 | | Name: | 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Formula: | C29 H33 N9 O | | SMILES: | O=C(NCc1ccnc(c1)C)c4nn(c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)C | | InChi: | InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34) | | Definition date: | 2010-04-23 | | Last modified: | 2011-06-04 | | Identifier: | 1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide |
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 | | 21P | | Name: | 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid | | Formula: | C21 H26 O4 Si2 | | SMILES: | O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C | | InChi: | InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23) | | Definition date: | 2009-01-21 | | Last modified: | 2011-06-04 | | Identifier: | 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid |
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 | | MHB | | Name: | 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID | | Formula: | C14 H12 N2 O3 | | SMILES: | O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C | | InChi: | InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(E)-(4-hydroxy-3-methylphenyl)diazenyl]benzoic acid |
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 | | 21U | | Name: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide | | Formula: | C18 H26 Cl N3 O2 | | SMILES: | O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2 | | InChi: | InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1 | | Definition date: | 2008-01-21 | | Last modified: | 2011-06-04 | | Identifier: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide |
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 | | MHF | | Name: | 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID | | Formula: | C20 H23 N7 O6 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O | | InChi: | InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-({4-[(6aR)-3-amino-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid |
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 | | 222 | | Name: | 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE | | Formula: | C27 H19 Cl2 F N4 O3 | | SMILES: | Fc1ccc(c(Cl)c1)N(C3=NN(c2c(Cl)cccc2)C(=O)C=C3)CCCN5C(=O)c4ccccc4C5=O | | InChi: | InChI=1S/C27H19Cl2FN4O3/c28-20-8-3-4-9-23(20)34-25(35)13-12-24(31-34)32(22-11-10-17(30)16-21(22)29)14-5-15-33-26(36)18-6-1-2-7-19(18)27(33)37/h1-4,6-13,16H,5,14-15H2 | | Definition date: | 2006-08-11 | | Last modified: | 2011-06-04 | | Identifier: | 2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione |
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 | | 226 | | Name: | naphthalene-1,2,4,5,7-pentol | | Formula: | C10 H8 O5 | | SMILES: | Oc2c1c(O)cc(O)cc1c(O)c(O)c2 | | InChi: | InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H | | Definition date: | 2007-07-16 | | Last modified: | 2011-06-04 | | Identifier: | naphthalene-1,2,4,5,7-pentol |
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 | | MHR | | Name: | 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine | | Formula: | C14 H15 N5 O | | SMILES: | n1ccc(OCCC)c2c1ncc2c3nc(ncc3)N | | InChi: | InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19) | | Definition date: | 2007-12-04 | | Last modified: | 2011-06-04 | | Identifier: | 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine |
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 | | 227 | | Name: | 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE | | Formula: | C24 H29 N5 O4 S | | SMILES: | O=S(=O)(N1CCN(C)CC1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC5 | | InChi: | InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3 | | Definition date: | 2006-12-27 | | Last modified: | 2011-06-04 | | Identifier: | 6,7-dimethoxy-4-{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl}quinazoline |
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 | | 228 | | Name: | N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE | | Formula: | C22 H24 N6 O3 | | SMILES: | O=C(NCCc1ccc2OCOc2c1)C5N(c3nc(nc(c3)C)n4ccnc4)CCC5 | | InChi: | InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1 | | Definition date: | 2007-02-14 | | Last modified: | 2011-06-04 | | Identifier: | N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide |
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 | | 229 | | Name: | 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE | | Formula: | C11 H16 N4 O4 | | SMILES: | O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO | | InChi: | InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1 | | Definition date: | 2007-03-14 | | Last modified: | 2011-06-04 | | Identifier: | 7-({[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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 | | 22A | | Name: | 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one | | Formula: | C10 H14 N4 O3 | | SMILES: | O=C1c2c(N=CN1)c(cn2)CNC(CO)CO | | InChi: | InChI=1S/C10H14N4O3/c15-3-7(4-16)11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17) | | Definition date: | 2009-10-21 | | Last modified: | 2011-06-04 | | Identifier: | 7-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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 | | 22B | | Name: | BACTERIORUBERIN | | Formula: | C50 H76 O4 | | SMILES: | OC(CCC(/C=CC(=CC=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C | | InChi: | InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1 | | Definition date: | 2007-03-16 | | Last modified: | 2011-06-04 | | Identifier: | (5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-5,32-bis(1-hydroxy-1-methylethyl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol (non-preferred name) |
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 | | MI2 | | Name: | 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE | | Formula: | C16 H15 N3 | | SMILES: | [N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N | | InChi: | InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18) | | Definition date: | 2006-02-24 | | Last modified: | 2011-06-04 | | Identifier: | 2-(2-methylphenyl)-1H-indole-5-carboximidamide |
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 | | MI3 | | Name: | 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) | | Formula: | C18 H22 N5 O15 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC | | InChi: | InChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1 | | Definition date: | 2009-02-18 | | Last modified: | 2011-06-04 | | Identifier: | 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) |
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