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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
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ChemBase ID:
132954
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Molecular Formular:
C10H12N4Na3O13P3
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Molecular Mass:
558.111873
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Monoisotopic Mass:
557.9306792
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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
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Cite this record
CBID:132954 http://www.chembase.cn/molecule-132954.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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trisodium hydrogen phosphonatooxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
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Synonyms
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dITP-Na3
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2′-Deoxyinosine 5′-triphosphate trisodium salt
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.0746968
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H Acceptors
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12
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H Donor
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3
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LogD (pH = 5.5)
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-9.221848
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LogD (pH = 7.4)
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-9.966383
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Log P
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-3.0218277
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Molar Refractivity
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89.0747 cm3
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Polarizability
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36.255722 Å3
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Polar Surface Area
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257.05 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
D0758
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent