CAS 148296-43-9|dTDP-α-glc-Na2|Thymidine-5′-diphospho-α-D-glucose disodium salt|TDP-α-Glucose|disodium dTDP-glucose(2-)|TDP-α-G|TDP-α-Glc|disodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1...

General Information

Structure

Molecular Formula

C₁₆H₂₄N₂Na₂O₁₆P₂

Molecular Mass

608.292622

Exact Mass

608.03964452

Charge

InChI

InChI=1S/C16H26N2O16P2.2Na/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);;/q;2*+1/p-2/t7-,8+,9+,10+,11+,12-,13+,15+;;/m0../s1

InChIKey

PPAHWQWZRRHSCD-QMMSDIQLSA-L

Canonic Smiles

OC[C@H]1O[C@H](OP(=O)(OP(=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.[Na+].[Na+]

Isomeric Smiles

Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O.[Na+].[Na+]

Calculated Properties

JChem

Acid pKa

1.732605

H Acceptors

H Donor

LogD (pH = 5.5)

-8.117831

LogD (pH = 7.4)

-8.448297

Log P

-3.7004194

Molar Refractivity

107.0588

Polarizability

45.070816

Polar Surface Area

276.97

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

dTDP-α-glc-Na2TDP-α-GlucoseThymidine-5′-diphospho-α-D-glucose disodium saltTDP-α-GTDP-α-GlcThymidine-5′-diphospho-α-D-glucose disodium saltThymidine-5′-diphosphoglucose disodium salt

IUPAC Traditional name

disodium dTDP-glucose(2-)

IUPAC name

disodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

PubChem SID

PubChem CID