3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol

C19H23N5O3 — CID 44551468

IUPAC3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol
SMILESNc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O
InChIInChI=1S/C19H23N5O3/c20-18-16-19(22-10-21-18)24(11-23-16)8-13-6-14(7-15(25)17(13)26)27-9-12-4-2-1-3-5-12/h6-7,10-12,25-26H,1-5,8-9H2,(H2,20,21,22)
InChIKeyRAJFCEYNWSQDMP-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.83
Rot. Bonds5

About 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol

3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol (PubChem CID 44551468) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol.

Molecular Properties

Compound Name3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol
PubChem CID44551468
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol
SMILESNc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O
InChIInChI=1S/C19H23N5O3/c20-18-16-19(22-10-21-18)24(11-23-16)8-13-6-14(7-15(25)17(13)26)27-9-12-4-2-1-3-5-12/h6-7,10-12,25-26H,1-5,8-9H2,(H2,20,21,22)
InChIKeyRAJFCEYNWSQDMP-UHFFFAOYSA-N
XLogP2.83
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol?
The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol (CID 44551468) is 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol.
What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol?
The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol is Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O.
What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol?
The InChIKey is RAJFCEYNWSQDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c20-18-16-19(22-10-21-18)24(11-23-16)8-13-6-14(7-15(25)17(13)26)27-9-12-4-2-1-3-5-12/h6-7,10-12,25-26H,1-5,8-9H2,(H2,20,21,22).
What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol?
3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol has a molecular weight of 369.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopurin-9-yl)methyl]-5-(cyclohexylmethoxy)benzene-1,2-diol is sourced from PubChem (CID 44551468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).