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3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid sodium
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ChemBase ID:
133997
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Molecular Formular:
C10H13N2NaO11P
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Molecular Mass:
391.180551
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Monoisotopic Mass:
391.01546516
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SMILES and InChIs
SMILES:
c1c(n(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)O)O)O)C(=O)O.[Na]
Canonical SMILES:
OC1C(O)C(OC1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O.[Na]
InChI:
InChI=1S/C10H13N2O11P.Na/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21;/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21);
InChIKey:
VKLFATVJVBCIDP-UHFFFAOYSA-N
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Cite this record
CBID:133997 http://www.chembase.cn/molecule-133997.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid sodium
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IUPAC Traditional name
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orotidine-5'-phosphate sodium
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Synonyms
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OMP
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Orotidylic acid
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Orotidine 5′-monophosphate trisodium salt
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.2130129
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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-7.9186134
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LogD (pH = 7.4)
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-9.835156
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Log P
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-2.9111817
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Molar Refractivity
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70.7438 cm3
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Polarizability
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28.087341 Å3
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Polar Surface Area
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203.16 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
O1376
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Application Orotidine 5′-monophosphate (OMP) is the direct precursor of uridine 5′-monophosphate (UMP) in pyrimidine biosynthesis. OMP is used to study the specificity, kinetics, structures and mechanisms of orotidine 5′-monophosphate decarboxylase(s) (EC 4.1.1.23). |
PATENTS
PATENTS
PubChem Patent
Google Patent