({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid|({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₅O₁₂P₃S

Molecular Mass

523.246623

Exact Mass

522.97290187

Charge

InChI

InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1

InChIKey

NLTUCYMLOPLUHL-FCIPNVEPSA-N

Canonic Smiles

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

Isomeric Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

1.0065035

H Acceptors

H Donor

LogD (pH = 5.5)

-9.179519

LogD (pH = 7.4)

-10.556638

Log P

-5.5471687

Molar Refractivity

103.8052

Polarizability

41.776352

Polar Surface Area

262.06

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.5

LOG S

-2.36

Solubility (Water)

2.26e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Adenosine-5'-Diphosphate Monothiophosphate

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

6324649

PubChem SID

46505868160964894

Registration numbers

Properties

No Data Available

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