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

C12H11N5O2 — CID 69242422

IUPAC2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5O2/c18-8-1-2-9(19)7(3-8)4-13-11-10-12(15-5-14-10)17-6-16-11/h1-3,5-6,18-19H,4H2,(H2,13,14,15,16,17)
InChIKeyKLAFRFHICUEWKS-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.38
Rot. Bonds3

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

2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol (PubChem CID 69242422) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
PubChem CID69242422
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5O2/c18-8-1-2-9(19)7(3-8)4-13-11-10-12(15-5-14-10)17-6-16-11/h1-3,5-6,18-19H,4H2,(H2,13,14,15,16,17)
InChIKeyKLAFRFHICUEWKS-UHFFFAOYSA-N
XLogP1.38
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
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
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
(7H-purin-6-ylamino)methanol
CID 86209273
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
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
N-[(3-fluoro-4-pyridinyl)methyl]-7H-purin-6-amine
CID 171679663

Frequently Asked Questions

What is the IUPAC name of 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol (CID 69242422) is 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol is Oc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol?
The InChIKey is KLAFRFHICUEWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c18-8-1-2-9(19)7(3-8)4-13-11-10-12(15-5-14-10)17-6-16-11/h1-3,5-6,18-19H,4H2,(H2,13,14,15,16,17).
What are the key properties of 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol?
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol has a molecular weight of 257.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol is sourced from PubChem (CID 69242422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).