BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHN

Number of entries in BioLiP:

Chemical formula:

C33 H50 N9 O22 P3 S2

InChI:

InChI=1S/C33H50N9O22P3S2/c1-33(2,13-60-67(57,58)64-66(55,56)59-10-18-25(63-65(52,53)54)24(48)31(62-18)42-15-39-21-27(34)37-14-38-28(21)42)26(49)29(50)36-5-3-19(45)35-6-8-68-11-16(44)12-69-20-4-7-41(32(51)40-20)30-23(47)22(46)17(9-43)61-30/h4,7,14-15,17-18,22-26,30-31,43,46-49H,3,5-6,8-13H2,1-2H3,(H,35,45)(H,36,50)(H,55,56)(H,57,58)(H2,34,37,38)(H2,52,53,54)/t17-,18+,22-,23+,24+,25-,26+,30+,31+/m0/s1

InChIKey:

XSHNUOJAICKWRY-KAESTEPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O
ACDLabs 12.01	OC1C(O)C(CO)OC1N1C=CC(=NC1=O)SCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O

Name:

[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate