2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol

C20H23N9O4 — CID 134459859

IUPAC2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol
SMILESCOc1ccccc1-n1cc(CNCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)nn1
InChIInChI=1S/C20H23N9O4/c1-32-13-5-3-2-4-12(13)29-8-11(26-27-29)6-22-7-14-16(30)17(31)20(33-14)28-10-25-15-18(21)23-9-24-19(15)28/h2-5,8-10,14,16-17,20,22,30-31H,6-7H2,1H3,(H2,21,23,24)
InChIKeyLJRWJXRUVBIUFQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP-0.59
Rot. Bonds7

About 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol (PubChem CID 134459859) has the molecular formula C20H23N9O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol
PubChem CID134459859
Molecular FormulaC20H23N9O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol
SMILESCOc1ccccc1-n1cc(CNCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)nn1
InChIInChI=1S/C20H23N9O4/c1-32-13-5-3-2-4-12(13)29-8-11(26-27-29)6-22-7-14-16(30)17(31)20(33-14)28-10-25-15-18(21)23-9-24-19(15)28/h2-5,8-10,14,16-17,20,22,30-31H,6-7H2,1H3,(H2,21,23,24)
InChIKeyLJRWJXRUVBIUFQ-UHFFFAOYSA-N
XLogP-0.59
TPSA171.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]oxolane-3,4-diol
CID 46902122
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydroxyprop-2-enylamino)methyl]oxolane-3,4-diol
CID 70504483
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 46839190
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol (CID 134459859) is 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol is COc1ccccc1-n1cc(CNCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)nn1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol?
The InChIKey is LJRWJXRUVBIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O4/c1-32-13-5-3-2-4-12(13)29-8-11(26-27-29)6-22-7-14-16(30)17(31)20(33-14)28-10-25-15-18(21)23-9-24-19(15)28/h2-5,8-10,14,16-17,20,22,30-31H,6-7H2,1H3,(H2,21,23,24).
What are the key properties of 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol has a molecular weight of 453.46 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-[[[1-(2-methoxyphenyl)triazol-4-yl]methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 134459859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).