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sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
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ChemBase ID:
134365
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Molecular Formular:
C10H15N5NaO12P3
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Molecular Mass:
513.163453
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Monoisotopic Mass:
512.98277512
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SMILES and InChIs
SMILES:
c1nc2c(n1[C@H]1CC[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])[nH]c(=N)[nH]c2=O.[Na+]
Canonical SMILES:
N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O.[Na+]
InChI:
InChI=1S/C10H16N5O12P3.Na/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19;/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16);/q;+1/p-1/t5-,6+;/m0./s1
InChIKey:
XCOBCPBPAINELA-RIHPBJNCSA-M
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Cite this record
CBID:134365 http://www.chembase.cn/molecule-134365.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
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IUPAC Traditional name
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sodium 9-[(2R,5S)-5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
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Synonyms
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ddGTP
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2′,3′-Dideoxyguanosine 5′-triphosphate sodium salt
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2′,3′-Dideoxyguanosine 5′-triphosphate sodium salt solution
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2′,3′-双脱氧鸟苷 5′-三磷酸 钠盐
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2′,3′-双脱氧鸟苷 5′-三磷酸 钠盐 溶液
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CAS 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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0.91594017
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H Acceptors
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12
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H Donor
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6
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LogD (pH = 5.5)
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-7.8266068
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LogD (pH = 7.4)
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-8.560721
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Log P
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-2.1149523
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Molar Refractivity
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103.8729 cm3
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Polarizability
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36.94103 Å3
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Polar Surface Area
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254.68 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 -
D7409
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Application 2′,3′-Dideoxyguanosine 5′-triphosphate (ddGTP) is use as a chain terminator inhibitor and a inhibitor of telomerase(s). |
PATENTS
PATENTS
PubChem Patent
Google Patent