PRD_002355

Summary

Program	Version	Name
OpenEye OEToolkits	2.0.7	[[[(4~{S})-5-[[(2~{S},3~{R})-1-[[2-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-azanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C38H62N17O17PS/c1-15(31(63)52-20(10-24(59)60)35(67)54-73(69,70)71-12-21-27(61)28(62)37(72-21)55-14-48-26-29(41)46-13-47-30(26)55)49-34(66)19(9-22(40)57)50-23(58)11-45-36(68)25(16(2)56)53-33(65)18(5-4-7-44-38(42)43)51-32(64)17(39)6-8-74-3/h13-21,25,27-28,37,56,61-62H,4-12,39H2,1-3H3,(H2,40,57)(H,45,68)(H,49,66)(H,50,58)(H,51,64)(H,52,63)(H,53,65)(H,59,60)(H2,41,46,47)(H4,42,43,44)(H2,54,67,69,70)/p+1/t15-,16+,17?,18-,19-,20-,21+,25-,27+,28+,37+/m0/s1
InChIKey	InChI	1.06	BFLRCKIWHNGOFF-YJWNEJHVSA-O
SMILES_CANONICAL	CACTVS	3.385	CSCCC(N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
SMILES	CACTVS	3.385	CSCCC(N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)O)C(=O)NCC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCSC)N)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCSC)N)O