Basic information
- Standard SMILES
O=c1[nH]c(=O)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2[nH]1- InChIKey
DCTLYFZHFGENCW-UHFFFAOYSA-N- Molecular formula
- C10H13N4O9P
- Average molar mass
- 364.21 g/mol
- Monoisotopic mass
- 364.042015
Overview
Xanthylic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Xanthosine-monophosphate
- IUPAC
- [5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Names & synonyms
XANTHOSINE-MONOPHOSPHATE[5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate(5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl dihydrogen phosphateRefChem:1951835'-xanthylate dianion5'-Xanthylic acid dianion5'-Xanthylic acid(2-)SCHEMBL12727828BDBM82540DTXSID70862112NSC_1190CAS_146-80-5
Show more names
9-(5-O-Phosphonopentofuranosyl)-3,9-dihydro-1H-purine-2,6-dione
Database identifiers
- PubChem CID
- 1190
- DTXSID
DTXSID70862112
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 585
Experimental & physicochemical properties
Collision Cross Section176.6 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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