1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

C12H13N3O5 — CID 170172357

IUPAC1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC=C[C@]1(CO)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H13N3O5/c1-2-12(6-16)8(17)3-9(20-12)15-5-7(4-13)10(18)14-11(15)19/h2,5,8-9,16-17H,1,3,6H2,(H,14,18,19)/t8-,9+,12+/m0/s1
InChIKeyPAKCWPDLUXJXNF-YGOYTEALSA-N
MW279.25 g/mol
LogP-1.39
Rot. Bonds3

About 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 170172357) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID170172357
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC=C[C@]1(CO)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H13N3O5/c1-2-12(6-16)8(17)3-9(20-12)15-5-7(4-13)10(18)14-11(15)19/h2,5,8-9,16-17H,1,3,6H2,(H,14,18,19)/t8-,9+,12+/m0/s1
InChIKeyPAKCWPDLUXJXNF-YGOYTEALSA-N
XLogP-1.39
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 170173151
5-bromo-1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 176809437
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 2779160
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87408819

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (CID 170172357) is 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is C=C[C@]1(CO)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is PAKCWPDLUXJXNF-YGOYTEALSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-2-12(6-16)8(17)3-9(20-12)15-5-7(4-13)10(18)14-11(15)19/h2,5,8-9,16-17H,1,3,6H2,(H,14,18,19)/t8-,9+,12+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 279.25 g/mol, XLogP of -1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 170172357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).