IPAD-DB ID | C00017 |
Name | 5'-O-methyladenosine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 1 H 1 5 N 5 O 4 |
Molecular Weight | 281.27 g/mol |
IUPAC Name | (2R, 3R, 4S, 5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3, 4-diol |
InChI | InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5, 7-8, 11, 17-18H, 2H2, 1H3, (H2, 12, 13, 14)/t5-, 7-, 8-, 11-/m1/s1 |
InChIKey | MLFJPVLRZZMIIP-IOSLPCCCSA-N |
Canonical SMILES | COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
PubChem CID | 6480505 |
DrugBank Accession Number | - |
CAS Registry Number | 20649-45-0 |
Molecular Weight(Computed by SwissADME) | 281.27 |
Hac(Computed by SwissADME) | 20 |
Volume(Computed by ADMETlab 2.0) | 252.742 |
Density(Computed by ADMETlab 2.0) | 1.112 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 16 |
Flexibility(Computed by ADMETlab 2.0) | 0.188 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -2.144 |
LogD(Computed by ADMETlab 2.0) | -0.406 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 128.54 |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 3 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -9.36 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |