A1BBD

[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate

Created:2024-09-29
Last modified:  2025-02-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count2
Bond Count42
Aromatic Bond Count0
2D diagram of A1BBD
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Chemical Component Summary

Name[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(3~{R},4~{R})-1-[[5-(hydroxymethyl)-6-oxidanylidene-1~{H}-pyridin-3-yl]methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate
FormulaC12 H19 N2 O7 P
Molecular Weight334.262
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=P(O)(O)OCC1CN(CC2=CNC(=O)C(CO)=C2)CC1O
SMILESCACTVS3.385OCC1=CC(=CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2
SMILESOpenEye OEToolkits3.1.0.0C1C(C(CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O
Canonical SMILESCACTVS3.385 OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2
Canonical SMILESOpenEye OEToolkits3.1.0.0 C1[C@@H]([C@H](CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O
InChIInChI1.06 InChI=1S/C12H19N2O7P/c15-6-9-1-8(2-13-12(9)17)3-14-4-10(11(16)5-14)7-21-22(18,19)20/h1-2,10-11,15-16H,3-7H2,(H,13,17)(H2,18,19,20)/t10-,11+/m1/s1
InChIKeyInChI1.06 SCJDKIAFOJPYRJ-MNOVXSKESA-N

Related Resource References

Resource NameReference
PubChem 172651729