BioLiP

PDB

BioLiP

PDB CCD ID:

A1AH4

Number of entries in BioLiP:

Chemical formula:

C32 H49 N10 O22 P3 S

InChI:

InChI=1S/C32H49N10O22P3S/c1-32(2,12-60-67(57,58)64-66(55,56)59-10-16-24(63-65(52,53)54)23(48)30(62-16)42-14-38-20-26(33)36-13-37-27(20)42)25(49)28(50)35-5-3-18(44)34-6-8-68-11-19(45)39-17-4-7-41(31(51)40-17)29-22(47)21(46)15(9-43)61-29/h4,7,13-16,21-25,29-30,43,46-49H,3,5-6,8-12H2,1-2H3,(H,34,44)(H,35,50)(H,55,56)(H,57,58)(H2,33,36,37)(H2,52,53,54)(H,39,40,45,51)/t15-,16-,21+,22+,23+,24-,25+,29-,30-/m1/s1

InChIKey:

CDGBUBJHIITENP-CLLAXTHFSA-N

SMILES:

Software	SMILES
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)NC4=NC(=O)N(C=C4)[C@H]5[C@H]([C@H]([C@H](O5)CO)O)O)O
ACDLabs 12.01	OC1C(O)C(CO)OC1N1C=CC(=NC1=O)NC(=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)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O
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)NC4=NC(=O)N(C=C4)[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O
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)NC4=NC(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O

Name:

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