BioLiP

PDB

BioLiP

PDB CCD ID:

9S2

Number of entries in BioLiP:

Chemical formula:

C30 H38 N15 O19 P3

InChI:

InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(60-28)2-57-67(55,56)64-20-12(61-30(21(20)62-65(50,51)52)45-9-42-15-24(33)36-6-39-27(15)45)3-58-66(53,54)63-19-10(1-46)59-29(18(19)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18+,19?,20-,21-,28+,29-,30?/m1/s1

InChIKey:

QNZAOYRRZJFVRM-ZNIXMAFJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)n8cnc9c8ncnc9N)CO)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7c(N)ncnc67)O[CH]([CH]4O[P](O)(O)=O)n8cnc9c(N)ncnc89)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](O[C@@H]5CO)n6cnc7c(N)ncnc67)O[C@@H]([C@@H]4O[P](O)(O)=O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
ACDLabs 12.01	Nc1ncnc2c1ncn2C1OC(CO)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C1O
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C(OC(C7O)n8cnc9c8ncnc9N)CO)O)O)N

Name:

(2S,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-4-{[(S)-{[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-({[(S)-{[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl dihydrogen phosphate (non-preferred name)