2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate|[hydroxy({hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid|{[hyd...

General Information

Structure

Molecular Formula

C₁₀H₁₅N₂O₁₃P₃

Molecular Mass

464.152983

Exact Mass

463.97869844

Charge

InChI

InChI=1S/C10H15N2O13P3/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/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

ODSQODTUNULBHF-JGVFFNPUSA-N

Canonic Smiles

O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O

Isomeric Smiles

Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C=C2)c(=O)[nH]c1=O

Calculated Properties

JChem

Acid pKa

0.8751447

H Acceptors

H Donor

LogD (pH = 5.5)

-7.892049

LogD (pH = 7.4)

-8.620616

Log P

-1.1989691

Molar Refractivity

87.935

Polarizability

35.15292

Polar Surface Area

218.46

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.39

LOG S

-1.93

Solubility (Water)

5.45e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

IUPAC Traditional name

[hydroxy({hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

IUPAC name

{[hydroxy({[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

16096604746508611

PubChem CID

65355

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available