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95648-77-4 molecular structure
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trisodium (hydrogen phosphonatooxy)({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate

ChemBase ID: 132954
Molecular Formular: C10H12N4Na3O13P3
Molecular Mass: 558.111873
Monoisotopic Mass: 557.9306792
SMILES and InChIs

SMILES:
c1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+].[Na+]
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc[nH]c2=O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C10H15N4O13P3.3Na/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/q;3*+1/p-3/t5-,6+,7+;;;/m0.../s1
InChIKey:
FHYSVBOUQFJKCI-PWDLANNDSA-K

Cite this record

CBID:132954 http://www.chembase.cn/molecule-132954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium (hydrogen phosphonatooxy)({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
IUPAC Traditional name
trisodium hydrogen phosphonatooxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
Synonyms
dITP-Na3
2′-Deoxyinosine 5′-triphosphate trisodium salt
CAS Number
95648-77-4
EC Number
306-018-8
MDL Number
MFCD00167408
PubChem SID
24893291
162227231
PubChem CID
16219199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D0758 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0746968  H Acceptors 12 
H Donor LogD (pH = 5.5) -9.221848 
LogD (pH = 7.4) -9.966383  Log P -3.0218277 
Molar Refractivity 89.0747 cm3 Polarizability 36.255722 Å3
Polar Surface Area 257.05 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95-97% expand Show data source
Biological Source
synthetic expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D0758 external link
Application
2′-Deoxyinosine 5-triphosphate (dITP) may be formed by nitrosative deamination processes such as those that deaminate adenosine in DNA and RNA. dITP may be useful in studies of this process.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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