GKS

1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol

Created:2018-05-25
Last modified:  2019-01-30

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count3
Bond Count52
Aromatic Bond Count0
2D diagram of GKS
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Chemical Component Summary

Name1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{S})-5-[(2-azanyl-5-formamido-6-oxidanylidene-1~{H}-pyrimidin-4-yl)methyl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC11 H19 N4 O14 P3
Molecular Weight524.208
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)CC2=C(C(NC(=N2)N)=O)NC=O)(O)=O
SMILESCACTVS3.385NC1=NC(=C(NC=O)C(=O)N1)C[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILESOpenEye OEToolkits2.0.6C1C(OC(C1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2=C(C(=O)NC(=N2)N)NC=O
Canonical SMILESCACTVS3.385 NC1=NC(=C(NC=O)C(=O)N1)C[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILESOpenEye OEToolkits2.0.6 C1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2=C(C(=O)NC(=N2)N)NC=O
InChIInChI1.03 InChI=1S/C11H19N4O14P3/c12-11-14-6(9(13-4-16)10(18)15-11)1-5-2-7(17)8(27-5)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-5,7-8,17H,1-3H2,(H,13,16)(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,7-,8+/m0/s1
InChIKeyInChI1.03 SEYTZONDTLWHRH-APQOSEDMSA-N

Related Resource References

Resource NameReference
PubChem 136690887, 101429598