[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate

C13H12ClN5O4S — CID 162356575

IUPAC[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nc(NCc2cc(Cl)ccc2O)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O4S/c1-24(21,22)23-13-18-11(10-12(19-13)17-6-16-10)15-5-7-4-8(14)2-3-9(7)20/h2-4,6,20H,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyJFFZXPVVWZTGHH-UHFFFAOYSA-N
MW369.79 g/mol
LogP1.66
Rot. Bonds5

About [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate

[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate (PubChem CID 162356575) has the molecular formula C13H12ClN5O4S and a molecular weight of 369.79 g/mol. Its IUPAC name is [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
PubChem CID162356575
Molecular FormulaC13H12ClN5O4S
Molecular Weight369.79 g/mol
Exact Mass369.03
IUPAC Name[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nc(NCc2cc(Cl)ccc2O)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O4S/c1-24(21,22)23-13-18-11(10-12(19-13)17-6-16-10)15-5-7-4-8(14)2-3-9(7)20/h2-4,6,20H,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyJFFZXPVVWZTGHH-UHFFFAOYSA-N
XLogP1.66
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-chlorophenol
CID 49838820
4-Chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579247
4-Chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579159
4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579160
4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579248
4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579249
2-[[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol
CID 71817954
ortho-Topolin
CID 11536042
2-[(9-Isopropyl-9H-purin-6-ylamino)-methyl]-phenol
CID 44332369
4-Chloro-2-[[[2-[(3-hydroxy-3-methylbutyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 89695718
4-[[[9-[(3-Chlorophenyl)methyl]purin-6-yl]amino]methyl]phenol
CID 177638355
2-(((9H-Purin-6-yl)amino)methyl)-6-methylphenol
CID 67541360

Frequently Asked Questions

What is the IUPAC name of [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The IUPAC name of [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate (CID 162356575) is [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate.
What is the SMILES notation for [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The canonical SMILES for [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate is CS(=O)(=O)Oc1nc(NCc2cc(Cl)ccc2O)c2[nH]cnc2n1.
What is the InChIKey of [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The InChIKey is JFFZXPVVWZTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4S/c1-24(21,22)23-13-18-11(10-12(19-13)17-6-16-10)15-5-7-4-8(14)2-3-9(7)20/h2-4,6,20H,5H2,1H3,(H2,15,16,17,18,19).
What are the key properties of [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate has a molecular weight of 369.79 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate is sourced from PubChem (CID 162356575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).