1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid

C11H13NO8 — CID 54685817

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid
SMILESO=C(O)c1cc(O)cc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13NO8/c13-3-6-8(16)9(17)10(20-6)12-5(11(18)19)1-4(14)2-7(12)15/h1-2,6,8-10,13-14,16-17H,3H2,(H,18,19)/t6-,8-,9-,10-/m1/s1
InChIKeySTGNLXBJOKBFFR-PEBGCTIMSA-N
MW287.22 g/mol
LogP-2.14
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid (PubChem CID 54685817) has the molecular formula C11H13NO8 and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid
PubChem CID54685817
Molecular FormulaC11H13NO8
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid
SMILESO=C(O)c1cc(O)cc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13NO8/c13-3-6-8(16)9(17)10(20-6)12-5(11(18)19)1-4(14)2-7(12)15/h1-2,6,8-10,13-14,16-17H,3H2,(H,18,19)/t6-,8-,9-,10-/m1/s1
InChIKeySTGNLXBJOKBFFR-PEBGCTIMSA-N
XLogP-2.14
TPSA149.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
3-[(2R,3R,4S,5R)-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 175696661
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-phenylpyridin-2-one
CID 71463260
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-triazolo[4,5-b]pyridin-5-one
CID 71772287
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 100926517
3-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 158907779
3-[(2R,4R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 159223307

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid (CID 54685817) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid is O=C(O)c1cc(O)cc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid?
The InChIKey is STGNLXBJOKBFFR-PEBGCTIMSA-N. The full InChI is InChI=1S/C11H13NO8/c13-3-6-8(16)9(17)10(20-6)12-5(11(18)19)1-4(14)2-7(12)15/h1-2,6,8-10,13-14,16-17H,3H2,(H,18,19)/t6-,8-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid has a molecular weight of 287.22 g/mol, XLogP of -2.14, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 54685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).