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33430-61-4 molecular structure
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disodium hydrate [(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

ChemBase ID: 147221
Molecular Formular: C10H14N5Na2O8P
Molecular Mass: 409.200161
Monoisotopic Mass: 409.03753763
SMILES and InChIs

SMILES:
c1nc2c(=O)[nH]c(nc2n1[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])[O-])O)N.O.[Na+].[Na+]
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O.O.[Na+].[Na+]
InChI:
InChI=1S/C10H14N5O7P.2Na.H2O/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;;1H2/q;2*+1;/p-2/t4-,5+,6+;;;/m0.../s1
InChIKey:
HQSJCEYJAGVPJG-BIHLCPNHSA-L

Cite this record

CBID:147221 http://www.chembase.cn/molecule-147221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrate [(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
IUPAC Traditional name
disodium hydrate 2'-deoxyguanosine 5'-phosphate
Synonyms
2′-Deoxy-5′-guanylic acid disodium salt
5′-dGMP disodium salt
2′-Deoxyguanosine 5′-monophosphate disodium salt hydrate
2′-脱氧鸟苷-5′-一磷酸 二钠盐 水合物
CAS Number
33430-61-4
MDL Number
MFCD00150758
PubChem SID
24888319
162241412
PubChem CID
16218594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
852228 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0639256  H Acceptors
H Donor LogD (pH = 5.5) -4.344177 
LogD (pH = 7.4) -5.453583  Log P -2.0384293 
Molar Refractivity 71.7399 cm3 Polarizability 27.961588 Å3
Polar Surface Area 187.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>245 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥98% expand Show data source
Impurities
≤4% ethanol expand Show data source
Empirical Formula (Hill Notation)
C10H12N5Na2O7P · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 852228 external link
Packaging
1 g in glass bottle
Application
Reactant involved in:
• Analysis of self-assembling in solution and nucleation / growth of G-qudruplexes1
• Nucleophilic trapping2
• Reductive alkylation3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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