Ado-P-Ch2-P-Ps-Ado|@ado-P-ch2-P-ps-ado|{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(S)-{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(...

General Information

Structure

Molecular Formula

C₂₁H₂₉N₁₀O₁₄P₃S

Molecular Mass

770.499843

Exact Mass

770.07982655

Charge

InChI

InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48-/m0/s1

InChIKey

UJCWOSLCGXVJOD-LCFGXLPTSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(C[P@](=O)(O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)S)O)O

Isomeric Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)O[P@@](=O)(S)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

0.6785622

H Acceptors

H Donor

LogD (pH = 5.5)

-10.064583

LogD (pH = 7.4)

-10.105549

Log P

-9.96277

Molar Refractivity

161.5758

Polarizability

65.47136

Polar Surface Area

357.98

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.08

LOG S

-2.32

Solubility (Water)

3.65e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Ado-P-Ch2-P-Ps-Ado

IUPAC Traditional name

@ado-P-ch2-P-ps-ado

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

7078923946936964

PubChem SID

16096741546505234

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available