[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic ...

General Information

Structure

Molecular Formula

C₁₉H₂₅N₇O₁₄P₂Se

Molecular Mass

716.347822

Exact Mass

717.00999278

Charge

InChI

InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12+,13+,14+,19+/m0/s1

InChIKey

SKNBJMQZTZPCPF-FXXOXGJPSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1[se]cc(n1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O

Isomeric Smiles

NC(=O)c1c[se]c(n1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

1.7855468

H Acceptors

H Donor

LogD (pH = 5.5)

-8.736221

LogD (pH = 7.4)

-8.952807

Log P

-7.2291894

Molar Refractivity

145.0522

Polarizability

52.24948

Polar Surface Area

327.27

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.45

LOG S

-2.01

Solubility (Water)

7.05e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

IUPAC name

[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Synonyms

Selenazole-4-Carboxyamide-Adenine Dinucleotide

Names and Identifiers

Registration numbers

PubChem CID

46936569

PubChem SID

16096622146508188

Registration numbers

Properties

No Data Available

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