1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione

C12H14N2O6 — CID 123930916

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC#CC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-4-12(19)9(17)7(6-15)20-10(12)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,6H2,1H3,(H,13,16,18)
InChIKeyOXBHGCZZADKPMP-UHFFFAOYSA-N
MW282.25 g/mol
LogP-2.46
Rot. Bonds2

About 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123930916) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID123930916
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC#CC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-4-12(19)9(17)7(6-15)20-10(12)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,6H2,1H3,(H,13,16,18)
InChIKeyOXBHGCZZADKPMP-UHFFFAOYSA-N
XLogP-2.46
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione 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

ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
1-[3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393455
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
1-[(4S)-3-chloro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393348
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167374826
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione (CID 123930916) is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione is CC#CC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OXBHGCZZADKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-4-12(19)9(17)7(6-15)20-10(12)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,6H2,1H3,(H,13,16,18).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione?
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 282.25 g/mol, XLogP of -2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123930916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).