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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
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ChemBase ID:
131341
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Molecular Formular:
C12H21N3NaO13P2
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Molecular Mass:
500.244732
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Monoisotopic Mass:
500.04473029
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SMILES and InChIs
SMILES:
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O.[Na]
Canonical SMILES:
OCC(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)O.[Na]
InChI:
InChI=1S/C12H21N3O13P2.Na/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16;/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20);
InChIKey:
YPTUVJJCIZBYDR-UHFFFAOYSA-N
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Cite this record
CBID:131341 http://www.chembase.cn/molecule-131341.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
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IUPAC Traditional name
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cytidine 5'-diphosphoglycerol sodium
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Synonyms
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Cytidine 5′-diphosphoglycerol disodium 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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1.863504
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H Acceptors
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12
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H Donor
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7
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LogD (pH = 5.5)
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-8.645905
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LogD (pH = 7.4)
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-9.030567
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Log P
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-4.285358
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Molar Refractivity
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93.0277 cm3
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Polarizability
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37.88947 Å3
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Polar Surface Area
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251.13 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent