4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid

C13H14ClN5O4S — CID 175873135

IUPAC4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
SMILESCS(=O)(=O)O.Oc1ccc(Cl)cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O.CH4O3S/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11;1-5(2,3)4/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18);1H3,(H,2,3,4)
InChIKeyIFKPBLOZPJLYBY-UHFFFAOYSA-N
MW371.81 g/mol
LogP1.83
Rot. Bonds3

About 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid

4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid (PubChem CID 175873135) has the molecular formula C13H14ClN5O4S and a molecular weight of 371.81 g/mol. Its IUPAC name is 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
PubChem CID175873135
Molecular FormulaC13H14ClN5O4S
Molecular Weight371.81 g/mol
Exact Mass371.05
IUPAC Name4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
SMILESCS(=O)(=O)O.Oc1ccc(Cl)cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O.CH4O3S/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11;1-5(2,3)4/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18);1H3,(H,2,3,4)
InChIKeyIFKPBLOZPJLYBY-UHFFFAOYSA-N
XLogP1.83
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356575
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
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
N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
N-[2-methyl-1-(7H-purin-6-ylamino)propan-2-yl]methanesulfonamide
CID 63859364

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid?
The IUPAC name of 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid (CID 175873135) is 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid.
What is the SMILES notation for 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid?
The canonical SMILES for 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid is CS(=O)(=O)O.Oc1ccc(Cl)cc1CNc1ncnc2nc[nH]c12.
What is the InChIKey of 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid?
The InChIKey is IFKPBLOZPJLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O.CH4O3S/c13-8-1-2-9(19)7(3-8)4-14-11-10-12(16-5-15-10)18-6-17-11;1-5(2,3)4/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18);1H3,(H,2,3,4).
What are the key properties of 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid?
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid has a molecular weight of 371.81 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid is sourced from PubChem (CID 175873135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).