JB3

GDP-N-acetylperosamine

Created: 2012-03-23
Last modified:  2012-03-23

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count9
Bond Count72
Aromatic Bond Count5
2D diagram of JB3
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Chemical Component Summary

NameGDP-N-acetylperosamine
Systematic Name (OpenEye OEToolkits)[(2R,3S,4S,5S,6R)-5-acetamido-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
FormulaC18 H28 N6 O15 P2
Molecular Weight630.394
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O)N
SMILESCACTVS3.370C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)[CH]1NC(C)=O
SMILESOpenEye OEToolkits1.7.6CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(=O)C
Canonical SMILESCACTVS3.370 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1
InChIKeyInChI1.03 QYYLCPNKZRMSFL-XEDXKBCUSA-N

Related Resource References

Resource NameReference
PubChem 56928054, 135566714
ChEBI CHEBI:74047