{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid|[(2S,3R,4R,5R)-...

General Information

Structure

Molecular Formula

C₁₄H₂₃N₃O₁₅P₂

Molecular Mass

535.291042

Exact Mass

535.06044031

Charge

InChI

InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10+,11-,12+,13+/m0/s1

InChIKey

NWSKPSPTJOAICE-FNZWCNKGSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N

Isomeric Smiles

Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

1.7627287

H Acceptors

H Donor

LogD (pH = 5.5)

-9.176701

LogD (pH = 7.4)

-9.495518

Log P

-5.038379

Molar Refractivity

102.4725

Polarizability

42.30564

Polar Surface Area

280.59

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.22

LOG S

-1.38

Solubility (Water)

2.23e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

IUPAC Traditional name

[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

Synonyms

Cytidine-5'-Diphospho-Beta-D-Xylose

Names and Identifiers

Registration numbers

PubChem SID

16096622046506620

PubChem CID

46936568

Registration numbers

Properties

No Data Available

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