Basic information
- Standard SMILES
O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1- InChIKey
JSRLJPSBLDHEIO-UHFFFAOYSA-N- Molecular formula
- C9H13N2O8P
- Average molar mass
- 308.18 g/mol
- Monoisotopic mass
- 308.04095237
Overview
1-(2-Deoxy-5-o-phosphonopentofuranosyl)pyrimidine-2,4(1h,3h)-dione has been reported in Homo sapiens and Escherichia coli with data available.
Names & identifiers
- Preferred name
- 1-(2-Deoxy-5-o-phosphonopentofuranosyl)pyrimidine-2,4(1h,3h)-dione
- IUPAC
- [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Names & synonyms
1-(2-deoxy-5-o-phosphonopentofuranosyl)pyrimidine-2,4(1h,3h)-dioneDTXSID30862491RefChem:1053961DTXCID50225261(5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl)methyl dihydrogen phosphatedeoxyuridine-monophosphateSCHEMBL25024676JSRLJPSBLDHEIO-UHFFFAOYSA-N((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphatePD040795[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Database identifiers
- PubChem CID
- 688
- DTXSID
DTXSID30862491
Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 488
Experimental & physicochemical properties
Collision Cross Section168.1 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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