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A12

概要
表記:PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
別名:ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
組成式:C11 H17 N5 O9 P2
電荷:0
化学式量:425.228 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]adenosine
OpenEye OEToolkits1.5.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES_CANONICALCACTVS3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)(O)O)O)O)O)N
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N
InChIInChI1.03InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyInChI1.03OLCWZBFDIYXLAA-IOSLPCCCSA-N

220113

件を2024-05-22に公開中

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