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38966-29-9 molecular structure
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calcium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl phosphate

ChemBase ID: 126344
Molecular Formular: C10H11CaN4O8P
Molecular Mass: 386.268101
Monoisotopic Mass: 385.99404094
SMILES and InChIs

SMILES:
[Ca+2].[O-]P(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3O)[C@H](O)[C@@H]1O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2O)COP(=O)([O-])[O-].[Ca+2]
InChI:
InChI=1S/C10H13N4O8P.Ca/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
InChIKey:
ZLHWLLPKQPKYJD-MCDZGGTQSA-L

Cite this record

CBID:126344 http://www.chembase.cn/molecule-126344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl phosphate
IUPAC Traditional name
calcium inosine monophosphate
Synonyms
Calcium inosine-5'-monophosphate
E633
Calcium inosinate
CAS Number
38966-29-9
PubChem SID
162220680
PubChem CID
8582 (without Calcium)
22841445
Chemspider ID
18598952
Wikipedia Title
Calcium_inosinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2536783  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.130824 
LogD (pH = 7.4) -5.2197266  Log P -1.9363568 
Molar Refractivity 69.1056 cm3 Polarizability 28.392553 Å3
Polar Surface Area 185.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
sparingly in water expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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