4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol

C13H13N5O3 — CID 123322677

IUPAC4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
SMILESCOc1ccc(O)c(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C13H13N5O3/c1-21-9-3-2-8(19)11(20)7(9)4-14-12-10-13(16-5-15-10)18-6-17-12/h2-3,5-6,19-20H,4H2,1H3,(H2,14,15,16,17,18)
InChIKeyLWUMHUDWIBNLGB-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.38
Rot. Bonds4

About 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol

4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol (PubChem CID 123322677) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
PubChem CID123322677
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
SMILESCOc1ccc(O)c(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C13H13N5O3/c1-21-9-3-2-8(19)11(20)7(9)4-14-12-10-13(16-5-15-10)18-6-17-12/h2-3,5-6,19-20H,4H2,1H3,(H2,14,15,16,17,18)
InChIKeyLWUMHUDWIBNLGB-UHFFFAOYSA-N
XLogP1.38
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
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
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
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
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol (CID 123322677) is 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol is COc1ccc(O)c(O)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol?
The InChIKey is LWUMHUDWIBNLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-21-9-3-2-8(19)11(20)7(9)4-14-12-10-13(16-5-15-10)18-6-17-12/h2-3,5-6,19-20H,4H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol?
4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol has a molecular weight of 287.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 123322677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).