4-amino-2-[(7H-purin-6-ylamino)methyl]phenol

C12H12N6O — CID 60874727

IUPAC4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESNc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H12N6O/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4,13H2,(H2,14,15,16,17,18)
InChIKeyVGMGVEUVUDUEOI-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.25
Rot. Bonds3

About 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol

4-amino-2-[(7H-purin-6-ylamino)methyl]phenol (PubChem CID 60874727) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
PubChem CID60874727
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
SMILESNc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H12N6O/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4,13H2,(H2,14,15,16,17,18)
InChIKeyVGMGVEUVUDUEOI-UHFFFAOYSA-N
XLogP1.25
TPSA112.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
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
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 67542477
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
(7H-purin-6-ylamino)methanol
CID 86209273
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
CID 123322677

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol?
The IUPAC name of 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol (CID 60874727) is 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol.
What is the SMILES notation for 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol?
The canonical SMILES for 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol is Nc1ccc(O)c(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol?
The InChIKey is VGMGVEUVUDUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11/h1-3,5-6,19H,4,13H2,(H2,14,15,16,17,18).
What are the key properties of 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol?
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol has a molecular weight of 256.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(7H-purin-6-ylamino)methyl]phenol is sourced from PubChem (CID 60874727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).