3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile

C13H15N3O6 — CID 91317798

IUPAC3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
SMILESCC(C)C(=O)[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N3O6/c1-5(2)8(18)11-9(19)10(20)12(22-11)16-6(4-14)3-7(17)15-13(16)21/h3,5,9-12,19-20H,1-2H3,(H,15,17,21)/t9-,10+,11+,12+/m0/s1
InChIKeyQAPJLAQUSJLAJS-IRCOFANPSA-N
MW309.28 g/mol
LogP-1.75
Rot. Bonds3

About 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile

3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile (PubChem CID 91317798) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
PubChem CID91317798
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
SMILESCC(C)C(=O)[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N3O6/c1-5(2)8(18)11-9(19)10(20)12(22-11)16-6(4-14)3-7(17)15-13(16)21/h3,5,9-12,19-20H,1-2H3,(H,15,17,21)/t9-,10+,11+,12+/m0/s1
InChIKeyQAPJLAQUSJLAJS-IRCOFANPSA-N
XLogP-1.75
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4R,5R)-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118205163
3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
CID 52951010
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
(1R,10R,11S,12R)-11,12-dihydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
CID 23253919
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
3-[(2R,3R,4S,5R)-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 175696661
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 162679357
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
CID 91092008
[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate
CID 10324301

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile?
The IUPAC name of 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile (CID 91317798) is 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile.
What is the SMILES notation for 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile?
The canonical SMILES for 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile is CC(C)C(=O)[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile?
The InChIKey is QAPJLAQUSJLAJS-IRCOFANPSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-5(2)8(18)11-9(19)10(20)12(22-11)16-6(4-14)3-7(17)15-13(16)21/h3,5,9-12,19-20H,1-2H3,(H,15,17,21)/t9-,10+,11+,12+/m0/s1.
What are the key properties of 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile?
3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile has a molecular weight of 309.28 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile is sourced from PubChem (CID 91317798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).