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54735-61-4 molecular structure
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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

ChemBase ID: 102237
Molecular Formular: C10H12N4Na2O11P2
Molecular Mass: 472.149542
Monoisotopic Mass: 471.97731905
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

Cite this record

CBID:102237 http://www.chembase.cn/molecule-102237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 9-[3,4-dihydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
dipotassium 9-[3,4-dihydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
IDP
INOSINE-5'-DIPHOSPHATE DISODIUM SALT
CAS Number
54735-61-4
EC Number
259-312-2
PubChem SID
162088182
PubChem CID
44134778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100756 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7990742  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.438665 
LogD (pH = 7.4) -8.079034  Log P -3.2233763 
Molar Refractivity 80.8342 cm3 Polarizability 32.30681 Å3
Polar Surface Area 227.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100756 external link
Disodium Salt

REFERENCES

REFERENCES

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PATENTS

PATENTS

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