Basic information
- CAS
134700-29-1- Standard SMILES
CC#Cc1c[nH]c(=O)[nH]c1=O- InChIKey
UJBCLAXPPIDQEE-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.04292743
Overview
a PYaraU metabolite
Names & identifiers
- Preferred name
- 5-Propynyluracil
- IUPAC
- 5-prop-1-ynyl-1H-pyrimidine-2,4-dione
- English name
- 2,4(1H,3H)-Pyrimidinedione, 5-(1-propynyl)- (9CI)
- Molecular formula
- C7H6N2O2
- Molecular weight
- 150.13
Names & synonyms
5-Propynyluracil134700-29-190NI1ZDQ6N2,4(1H,3H)-Pyrimidinedione, 5-(1-propynyl)-DTXSID10158869RefChem:103417DTXCID30813605-prop-1-ynyl-1H-pyrimidine-2,4-dione5-(prop-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-Pyrimidinedione, 5-(1-propynyl)- (9CI)5-(1-propynyl)uracilUNII-90NI1ZDQ6N
Show more names
5-(1-propyn-1-yl)-2,4(1H,3H)-Pyrimidinedione2,4(1H,3H)-Pyrimidinedione, 5-(1-propyn-1-yl)-
5-PUSCHEMBL13296SCHEMBL441842SCHEMBL734446CHEMBL4642216SCHEMBL16496896UJBCLAXPPIDQEE-UHFFFAOYSA-NMFCD00913263
Database identifiers
- CAS
134700-29-1- PubChem CID
- 131813
- DTXSID
DTXSID10158869- ChEMBL
CHEMBL4642216- UNII
- 90NI1ZDQ6N
- Nikkaji
- J574.457A
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 7.72 · 7.72±0.10(Predicted)
- FDA UNII
- 90 NI1ZDQ6N · 90NI1ZDQ6N
Chemistry & industry
Suppliers2 total
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
12 records
Compound notes
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