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CAS 3080-29-3 L-Adenosine molecular structure lightbox
CAS RN: 3080-29-3

L-Adenosine

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3080-29-3 / (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

L-Adenosine | (2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Beta-L-adenosine

Standard CAS: 3080-29-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3080-29-3
Multi CAS
Yes
Molecular Formula
C10H13N5O4
Molecular Weight
267.240000
Exact Mass
267.096754
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
InChI
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1
InChIKey
OIRDTQYFTABQOQ-DEGSGYPDSA-N
Synonyms
L-Adenosine (2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol Beta-L-adenosine MFCD01075784 (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
62.74
TPSA
139.54

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.73
XLogP3
-1.1
Consensus LogP
-1.6
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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