3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol

C14H15N5O3 — CID 123171522

IUPAC3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1ccc(OC)c(CNc2ncnc3nc[nH]c23)c1O
InChIInChI=1S/C14H15N5O3/c1-21-9-3-4-10(22-2)12(20)8(9)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyITJSCCSRJGFJDO-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.69
Rot. Bonds5

About 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol

3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol (PubChem CID 123171522) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
PubChem CID123171522
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESCOc1ccc(OC)c(CNc2ncnc3nc[nH]c23)c1O
InChIInChI=1S/C14H15N5O3/c1-21-9-3-4-10(22-2)12(20)8(9)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyITJSCCSRJGFJDO-UHFFFAOYSA-N
XLogP1.69
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol 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

4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
CID 123322677
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
CID 90450176
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
(7H-purin-6-ylamino)methanol
CID 86209273
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The IUPAC name of 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol (CID 123171522) is 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol.
What is the SMILES notation for 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The canonical SMILES for 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol is COc1ccc(OC)c(CNc2ncnc3nc[nH]c23)c1O.
What is the InChIKey of 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
The InChIKey is ITJSCCSRJGFJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-21-9-3-4-10(22-2)12(20)8(9)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol?
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol has a molecular weight of 301.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol is sourced from PubChem (CID 123171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).