1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one

C10H12N2O8 — CID 54732135

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])c(O)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N2O8/c13-3-5-7(15)8(16)10(20-5)11-2-1-4(14)6(9(11)17)12(18)19/h1-2,5,7-8,10,13-16H,3H2/t5-,7-,8-,10?/m1/s1
InChIKeyFSHQLILARCGYGH-NCYAXNGYSA-N
MW288.21 g/mol
LogP-1.93
Rot. Bonds3

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one (PubChem CID 54732135) has the molecular formula C10H12N2O8 and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one
PubChem CID54732135
Molecular FormulaC10H12N2O8
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])c(O)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N2O8/c13-3-5-7(15)8(16)10(20-5)11-2-1-4(14)6(9(11)17)12(18)19/h1-2,5,7-8,10,13-16H,3H2/t5-,7-,8-,10?/m1/s1
InChIKeyFSHQLILARCGYGH-NCYAXNGYSA-N
XLogP-1.93
TPSA155.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-(2-phenylethyl)pyridin-2-one
CID 77479102
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
CID 3008473
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one (CID 54732135) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])c(O)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one?
The InChIKey is FSHQLILARCGYGH-NCYAXNGYSA-N. The full InChI is InChI=1S/C10H12N2O8/c13-3-5-7(15)8(16)10(20-5)11-2-1-4(14)6(9(11)17)12(18)19/h1-2,5,7-8,10,13-16H,3H2/t5-,7-,8-,10?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one has a molecular weight of 288.21 g/mol, XLogP of -1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one is sourced from PubChem (CID 54732135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).