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102783-74-4 molecular structure
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disodium [3-hydroxy-5-(2-imino-6-oxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 102211
Molecular Formular: C10H13N5Na2O10P2
Molecular Mass: 471.164782
Monoisotopic Mass: 470.99330346
SMILES and InChIs

SMILES:
[Na+].[Na+].OC1CC(OC1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=N)[nH]c2=O
Canonical SMILES:
OC1CC(OC1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1[nH]c(=N)[nH]c2=O.[Na+].[Na+]
InChI:
InChI=1S/C10H15N5O10P2.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20;;/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2
InChIKey:
AITRRPRAEQUOAZ-UHFFFAOYSA-L

Cite this record

CBID:102211 http://www.chembase.cn/molecule-102211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium [3-hydroxy-5-(2-imino-6-oxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
dipotassium [3-hydroxy-5-(2-imino-6-oxo-1,2,3,9-tetrahydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphonatooxyphosphonate
Synonyms
dGDP
2'-DEOXYGUANOSINE-5'-DIPHOSPHATE DISODIUM SALT
CAS Number
102783-74-4
PubChem SID
162088611
PubChem CID
44134664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100567 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0603232  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.8517623 
LogD (pH = 7.4) -6.4814806  Log P -2.0530863 
Molar Refractivity 92.672195 cm3 Polarizability 32.756733 Å3
Polar Surface Area 231.21 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
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100567 external link
Disodium Salt
White amorphous powder
Purity: 98% by U.V.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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