[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid|2'-deoxyuridine 5'-alpha,beta-imido-diphosphate|2,4(1h,3h)-pyrimi...

General Information

Structure

Molecular Formula

C₉H₁₅N₃O₁₀P₂

Molecular Mass

387.177022

Exact Mass

387.02326696

Charge

InChI

InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8-/m1/s1

InChIKey

COFNIXBQVWFHTR-GKROBHDKSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

1.064379

H Acceptors

H Donor

LogD (pH = 5.5)

-8.268105

LogD (pH = 7.4)

-9.7313175

Log P

-2.7891293

Molar Refractivity

74.7505

Polarizability

30.102592

Polar Surface Area

194.96

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.28

LOG S

-1.71

Solubility (Water)

7.58e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2'-deoxyuridine 5'-alpha,beta-imido-diphosphate2,4(1h,3h)-pyrimidinedione, 1-[2-deoxy-5-o-[hydroxy(phosphonoamino)phosphinyl]-beta-d-erythro-pentofuranosyl]-

IUPAC Traditional name

{[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}aminophosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

16096674046506709

PubChem CID

46936740

Registration numbers

Properties

No Data Available

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