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

C12H10ClN5O2 — CID 69243386

IUPAC5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
SMILESOc1cc(Cl)cc(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O2/c13-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18)
InChIKeyCGMDEMAWPKTWKA-UHFFFAOYSA-N
MW291.70 g/mol
LogP2.03
Rot. Bonds3

About 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol

5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol (PubChem CID 69243386) has the molecular formula C12H10ClN5O2 and a molecular weight of 291.70 g/mol. Its IUPAC name is 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
PubChem CID69243386
Molecular FormulaC12H10ClN5O2
Molecular Weight291.70 g/mol
Exact Mass291.05
IUPAC Name5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
SMILESOc1cc(Cl)cc(O)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O2/c13-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18)
InChIKeyCGMDEMAWPKTWKA-UHFFFAOYSA-N
XLogP2.03
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
(7H-purin-6-ylamino)methanol
CID 86209273
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
4-methoxy-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243109
4-methoxy-3-[(7H-purin-6-ylamino)methyl]benzene-1,2-diol
CID 123322677
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol (CID 69243386) is 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol is Oc1cc(Cl)cc(O)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol?
The InChIKey is CGMDEMAWPKTWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2/c13-6-1-8(19)7(9(20)2-6)3-14-11-10-12(16-4-15-10)18-5-17-11/h1-2,4-5,19-20H,3H2,(H2,14,15,16,17,18).
What are the key properties of 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol?
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol has a molecular weight of 291.70 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 69243386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).