1GC

2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine

Created: 2010-11-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count3
Bond Count51
Aromatic Bond Count5
2D diagram of 1GC
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Chemical Component Summary

Name2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
Systematic Name (OpenEye OEToolkits)[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
FormulaC11 H18 N5 O12 P3
Molecular Weight505.208
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
SMILESCACTVS3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3
SMILESOpenEye OEToolkits1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Canonical SMILESCACTVS3.370 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3
Canonical SMILESOpenEye OEToolkits1.7.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
InChIInChI1.03 InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-29(19,20)4-30(21,22)28-31(23,24)25/h3,5-7,17H,1-2,4H2,(H,19,20)(H,21,22)(H2,23,24,25)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
InChIKeyInChI1.03 JTBKCZGNQPBEJY-RRKCRQDMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1162300
PubChem 135566546, 25129494
ChEMBL CHEMBL1162300