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

General Information

Structure

Molecular Formula

C₁₆H₂₆N₂O₁₅P₂

Molecular Mass

548.329562

Exact Mass

548.0808414

Charge

InChI

InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+/m0/s1

InChIKey

ZOSQFDVXNQFKBY-UTCAIGHUSA-N

Canonic Smiles

O[C@H]1C[C@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

1.712614

H Acceptors

H Donor

LogD (pH = 5.5)

-7.0819197

LogD (pH = 7.4)

-7.40166

Log P

-2.6535096

Molar Refractivity

107.7585

Polarizability

44.5805

Polar Surface Area

251.08

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.09

LOG S

-1.68

Solubility (Water)

1.16e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2'-Deoxy-Thymidine-Beta-L-Rhamnose

IUPAC Traditional name

{hydroxy[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid

Names and Identifiers

Registration numbers

PubChem CID

46936769

PubChem SID

16096681646505764

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available