Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid|5-[2-({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphor...

General Information

Structure

Molecular Formula

C₁₇H₂₂N₆O₁₂P₂S

Molecular Mass

596.402102

Exact Mass

596.04916443

Charge

InChI

InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t8-,11-,12+,16+/m0/s1

InChIKey

VGXBGQACJQRWLV-LQZWOCCTSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OCCc2sc(nc2C)C(=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

Isomeric Smiles

Cc1c(CCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)sc(n1)C(=O)O

Calculated Properties

JChem

Acid pKa

-7.028098

H Acceptors

H Donor

LogD (pH = 5.5)

-7.6867886

LogD (pH = 7.4)

-9.382209

Log P

-4.124674

Molar Refractivity

125.2191

Polarizability

49.32852

Polar Surface Area

271.79

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.5

LOG S

-2.79

Solubility (Water)

1.05e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-[2-({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazole-2-carboxylic acid

Synonyms

Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

IUPAC Traditional name

5-{2-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

46507777160967390

PubChem CID

469369566323213

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available