6U4

[[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Created: 2016-06-24
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count3
Bond Count49
Aromatic Bond Count0
2D diagram of 6U4
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Chemical Component Summary

Name[[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms2-oxo-dATP
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{R})-5-(6-azanyl-2-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC10 H16 N5 O13 P3
Molecular Weight507.181
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1
SMILESOpenEye OEToolkits2.0.5C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.5 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyInChI1.03 UOACBPRDWRDEHJ-KVQBGUIXSA-N

Related Resource References

Resource NameReference
PubChem 10368940
ChEBI CHEBI:63208