CAS 93939-78-7|ddTTP-Li3|dTTP Li3|3′-Deoxythymidine 5′-triphosphate trilithium salt|2′,3′-Dideoxythymidine 5′-triphosphate trilithium salt|trilithium(1+) ion (hydrogen phosphonatooxy)({[(2S,5R)...

General Information

Structure

Molecular Formula

C₁₀H₁₄Li₃N₂O₁₃P₃

Molecular Mass

483.968043

Exact Mass

484.01888706

Charge

InChI

InChI=1S/C10H17N2O13P3.3Li/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;3*+1/p-3/t7-,8+;;;/m0.../s1

InChIKey

FBBUAOHRFHGJHY-WCZHJHOJSA-K

Canonic Smiles

O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-].[Li+].[Li+].[Li+]

Isomeric Smiles

[Li+].[Li+].[Li+].Cc1cn(c(=O)[nH]c1=O)[C@H]1CC[C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-]

Calculated Properties

JChem

H Donor

LogD (pH = 5.5)

-8.054086

LogD (pH = 7.4)

-8.789008

Log P

-1.3775638

Molar Refractivity

83.8717

Polarizability

35.051598

Polar Surface Area

226.95

Rotatable Bonds

Lipinski's Rule of Five

true

Acid pKa

0.89533997

H Acceptors

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ddTTP-Li3dTTP Li33′-Deoxythymidine 5′-triphosphate trilithium salt2′,3′-Dideoxythymidine 5′-triphosphate trilithium salt

IUPAC name

trilithium(1+) ion (hydrogen phosphonatooxy)({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate

IUPAC Traditional name

trilithium(1+) ion hydrogen phosphonatooxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

PubChem SID