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128524-26-5 molecular structure
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sodium {[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxy}phosphonic acid

ChemBase ID: 154226
Molecular Formular: C10H16N2NaO13P3
Molecular Mass: 488.150693
Monoisotopic Mass: 487.97629275
SMILES and InChIs

SMILES:
Cc1cn(c(=O)[nH]c1=O)[C@H]1CC[C@H](O1)COP(=O)([O-])OP(=O)(O)OP(=O)(O)O.[Na+]
Canonical SMILES:
O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)[O-].[Na+]
InChI:
InChI=1S/C10H17N2O13P3.Na/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17;/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17);/q;+1/p-1/t7-,8+;/m0./s1
InChIKey:
QJSZKDPCBDXBCK-KZYPOYLOSA-M

Cite this record

CBID:154226 http://www.chembase.cn/molecule-154226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium {[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
sodium [hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxyphosphonic acid
Synonyms
ddTTP
2′,3′-Dideoxythymidine 5′-triphosphate
3′-Deoxythymidine 5′-triphosphate sodium salt solution
2′,3′-二脱氧胸苷 5′-三磷酸
3′-脱氧胸苷 5′-三磷酸 钠盐 溶液
CAS Number
128524-26-5
MDL Number
MFCD00079155
PubChem SID
162248365
PubChem CID
71311818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42597 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.89533997  H Acceptors 10 
H Donor LogD (pH = 5.5) -8.054086 
LogD (pH = 7.4) -8.789008  Log P -1.3775638 
Molar Refractivity 86.1151 cm3 Polarizability 35.291153 Å3
Polar Surface Area 221.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
≥98.0% (HPLC) expand Show data source
Concentration
10.0-11.0 (UV) expand Show data source
Grade
puriss. p.a. expand Show data source
Packaging
pkg of 1 μmol expand Show data source
Suitability
corresponds for UV test expand Show data source
Impurities
≤1.5% ddNDP (HPLC) expand Show data source
Product Line
BioChemika expand Show data source
Empirical Formula (Hill Notation)
C10H16N2NaO13P3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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