({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid|Deoxyuridine-5'-Triphosphate|@deoxyuridin...

General Information

Structure

Molecular Formula

C₉H₁₅N₂O₁₄P₃

Molecular Mass

468.141683

Exact Mass

467.97361306

Charge

InChI

InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

InChIKey

AHCYMLUZIRLXAA-GKROBHDKSA-N

Canonic Smiles

O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O

Isomeric Smiles

O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O

Calculated Properties

JChem

Acid pKa

0.8752832

H Acceptors

H Donor

LogD (pH = 5.5)

-9.174247

LogD (pH = 7.4)

-9.904317

Log P

-2.4817672

Molar Refractivity

83.6736

Polarizability

34.385967

Polar Surface Area

238.69

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.12

LOG S

-1.73

Solubility (Water)

8.63e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Deoxyuridine-5'-Triphosphate

IUPAC name

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

IUPAC Traditional name

@deoxyuridine-5'-triphosphate

Names and Identifiers

Registration numbers

PubChem CID

46936355

PubChem SID

46504646160965530

Registration numbers

Properties

No Data Available

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