CAS 58-60-6|(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol|PUROMYCIN AMINONUCLEOSIDE|3'-Amino-3'-deoxy-N6,N6-dimethyladenosine|ami...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₆O₃

Molecular Mass

294.30972

Exact Mass

294.14403847

Charge

InChI

InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1

InChIKey

RYSMHWILUNYBFW-GRIPGOBMSA-N

Canonic Smiles

OC[C@H]1O[C@H]([C@@H]([C@@H]1N)O)n1cnc2c1ncnc2N(C)C

Isomeric Smiles

n1c2c(ncnc2N(C)C)n(c1)[C@@H]1O[C@@H]([C@@H](N)[C@H]1O)CO

Calculated Properties

JChem

LogD (pH = 7.4)

-2.61

LogD (pH = 5.5)

-4.15

Log P

-1.26

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.74

Polar Surface Area

122.55

Polarizability

29.79

Molar Refractivity

74.58

LOG S

-1.43

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

Synonyms

PUROMYCIN AMINONUCLEOSIDE3'-Amino-3'-deoxy-N⁶,N⁶-dimethyladenosine6-Dimethylamino-9-[3'-amino-3'deoxyribosyl]-purine3'-Amino-3'-deoxy-N6,N6-dimethyladenosineStylomycin aminonucleoside3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine6-Dimethylamino-9-(3'-ribosylamine)purinePuromycin aminonucleoside

IUPAC Traditional name

aminonucleoside

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID