JKM

1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione

Created:2012-02-24
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count4
Bond Count33
Aromatic Bond Count0
2D diagram of JKM
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Chemical Component Summary

Name1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione
SynonymsUridine 2',3'-cyclophosphate
Systematic Name (OpenEye OEToolkits)1-[(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
FormulaC9 H11 N2 O8 P
Molecular Weight306.166
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1C=CN(C(=O)N1)C2OC(C3OP(=O)(O)OC23)CO
SMILESCACTVS3.370OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC3=O
SMILESOpenEye OEToolkits1.7.6C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=O)(O3)O
Canonical SMILESCACTVS3.370 OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O
Canonical SMILESOpenEye OEToolkits1.7.6 C1=CN(C(=O)NC1=O)[C@@H]2[C@@H]3[C@@H]([C@H](O2)CO)O[P@@](=O)(O3)O
InChIInChI1.03 InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7+,8+/m1/s1
InChIKeyInChI1.03 HWDMHJDYMFRXOX-GVYWOMJSSA-N

Related Resource References

Resource NameReference
PubChem 56965948