CAS 63-39-8|@uridine 5'-triphosphate|({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic ac...

General Information

Structure

Molecular Formula

C₉H₁₅N₂O₁₅P₃

Molecular Mass

484.141083

Exact Mass

483.96852768

Charge

InChI

InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

InChIKey

PGAVKCOVUIYSFO-ZAKLUEHWSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

0.8752818

H Acceptors

H Donor

LogD (pH = 5.5)

-10.07489

LogD (pH = 7.4)

-10.80498

Log P

-3.382405

Molar Refractivity

85.1843

Polarizability

35.133476

Polar Surface Area

258.92

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.07

LOG S

-1.76

Solubility (Water)

8.37e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@uridine 5'-triphosphate

IUPAC name

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

Synonyms

Uridine 5'-Triphosphate

Names and Identifiers

Registration numbers

PubChem SID

46507277160967073

CAS Number

63-39-8

PubChem CID

5746425

Registration numbers

Properties