[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate

C11H16NO8P — CID 101254816

IUPAC[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1c(O)c(=O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C11H16NO8P/c1-6-11(15)7(13)2-3-12(6)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14-15H,4-5H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1
InChIKeyGVQWPBGHMORPRT-IVZWLZJFSA-N
MW321.22 g/mol
LogP-0.38
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 101254816) has the molecular formula C11H16NO8P and a molecular weight of 321.22 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID101254816
Molecular FormulaC11H16NO8P
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1c(O)c(=O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C11H16NO8P/c1-6-11(15)7(13)2-3-12(6)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14-15H,4-5H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1
InChIKeyGVQWPBGHMORPRT-IVZWLZJFSA-N
XLogP-0.38
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163654194
CID 156592060
CID 156592060
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 102016840
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
CID 58776098
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 101254816) is [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate is Cc1c(O)c(=O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GVQWPBGHMORPRT-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H16NO8P/c1-6-11(15)7(13)2-3-12(6)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14-15H,4-5H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 321.22 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 101254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).