[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid|{[hydroxy({[...

General Information

Structure

Molecular Formula

C₁₆H₂₆N₂O₁₆P₂

Molecular Mass

564.328962

Exact Mass

564.07575602

Charge

InChI

InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10-,11+,12-,13+,15-/m1/s1

InChIKey

YSYKRGRSMLTJNL-LKRVTYCLSA-N

Canonic Smiles

OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H](C[C@H]2O)n2cc(C)c(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1O)O)O

Isomeric Smiles

Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O

Calculated Properties

JChem

Acid pKa

1.712605

H Acceptors

H Donor

LogD (pH = 5.5)

-8.128833

LogD (pH = 7.4)

-8.44857

Log P

-3.7004194

Molar Refractivity

109.3022

Polarizability

45.309025

Polar Surface Area

271.31

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.21

LOG S

-1.7

Solubility (Water)

1.12e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

IUPAC name

{[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

Synonyms

2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose

Names and Identifiers

Registration numbers

PubChem CID

46936783

PubChem SID

46508412160966841

Registration numbers

Properties

No Data Available

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