(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(R)-[2-(aminooxy)ethyl](methyl)sulfaniumyl]methyl}oxolane-3,4-diol|AAD|[2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM|AAD|5'-[[2-(Aminooxy)...

General Information

Structure

Molecular Formula

C₁₃H₂₁N₆O₄S+

Molecular Mass

357.40864

Exact Mass

357.13449918

Charge

InChI

InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10+,13+,24+/m0/s1

InChIKey

RMAOLICYOBWFLA-ZTXHCXIGSA-N

Canonic Smiles

NOCC[S@+](C[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)C

Isomeric Smiles

C[S@+](CCON)C[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N

Calculated Properties

JChem

Acid pKa

12.443856

H Acceptors

H Donor

LogD (pH = 5.5)

-2.6191325

LogD (pH = 7.4)

-2.7011948

Log P

-2.703049

Molar Refractivity

88.1058

Polarizability

35.02261

Polar Surface Area

154.56

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.43

LOG S

-2.3

Solubility (Water)

1.96e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

[2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-AdenosineAAD(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM

IUPAC Traditional name

AAD

IUPAC name

(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(R)-[2-(aminooxy)ethyl](methyl)sulfaniumyl]methyl}oxolane-3,4-diol

Names and Identifiers

Registration numbers

PubChem CID

46936415

PubChem SID

16096570846509003

Registration numbers

Properties