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disodium 9-[3,4-dihydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
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ChemBase ID:
102237
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Molecular Formular:
C10H12N4Na2O11P2
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Molecular Mass:
472.149542
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Monoisotopic Mass:
471.97731905
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SMILES and InChIs
SMILES:
[Na+].[Na+].OC1C(O)C(OC1COP(=O)(O)OP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O
Canonical SMILES:
OC1C(COP(=O)(OP(=O)([O-])[O-])O)OC(C1O)n1cnc2c1nc[nH]c2=O.[Na+].[Na+]
InChI:
InChI=1S/C10H14N4O11P2.2Na/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2
InChIKey:
MYSOKTVZCUBKOZ-UHFFFAOYSA-L
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Cite this record
CBID:102237 http://www.chembase.cn/molecule-102237.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium 9-[3,4-dihydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
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IUPAC Traditional name
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dipotassium 9-[3,4-dihydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-1H-purin-6-one
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Synonyms
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IDP
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INOSINE-5'-DIPHOSPHATE DISODIUM SALT
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CAS Number
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EC 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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1.7990742
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H Acceptors
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11
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H Donor
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4
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LogD (pH = 5.5)
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-7.438665
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LogD (pH = 7.4)
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-8.079034
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Log P
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-3.2233763
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Molar Refractivity
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80.8342 cm3
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Polarizability
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32.30681 Å3
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Polar Surface Area
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227.92 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent