0L7

2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Created: 2012-02-08
Last modified:  2012-02-08

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count63
Aromatic Bond Count5
2D diagram of 0L7
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Chemical Component Summary

Name2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)[[(2R,3S,5R)-5-[2-azanyl-5-(5-azanylpent-1-ynyl)-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC16 H24 N5 O13 P3
Molecular Weight587.309
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(C#CCCCN)c2)CC3O
SMILESCACTVS3.370NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13
SMILESOpenEye OEToolkits1.7.6c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN
Canonical SMILESCACTVS3.370 NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13
Canonical SMILESOpenEye OEToolkits1.7.6 c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN
InChIInChI1.03 InChI=1S/C16H24N5O13P3/c17-5-3-1-2-4-9-7-21(14-13(9)15(23)20-16(18)19-14)12-6-10(22)11(32-12)8-31-36(27,28)34-37(29,30)33-35(24,25)26/h7,10-12,22H,1,3,5-6,8,17H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,18,19,20,23)/t10-,11+,12+/m0/s1
InChIKeyInChI1.03 XIWGGMXHUSVMFH-QJPTWQEYSA-N

Related Resource References

Resource NameReference
PubChem 56962326, 135566696