[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate

C13H12ClN5O3S — CID 162356591

IUPAC[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nc(NCc2cccc(Cl)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O3S/c1-23(20,21)22-13-18-11(10-12(19-13)17-7-16-10)15-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyDCCKEUDUWVUUFH-UHFFFAOYSA-N
MW353.79 g/mol
LogP1.96
Rot. Bonds5

About [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate

[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate (PubChem CID 162356591) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
PubChem CID162356591
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nc(NCc2cccc(Cl)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O3S/c1-23(20,21)22-13-18-11(10-12(19-13)17-7-16-10)15-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyDCCKEUDUWVUUFH-UHFFFAOYSA-N
XLogP1.96
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The IUPAC name of [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate (CID 162356591) is [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate.
What is the SMILES notation for [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The canonical SMILES for [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate is CS(=O)(=O)Oc1nc(NCc2cccc(Cl)c2)c2[nH]cnc2n1.
What is the InChIKey of [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
The InChIKey is DCCKEUDUWVUUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-23(20,21)22-13-18-11(10-12(19-13)17-7-16-10)15-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19).
What are the key properties of [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate?
[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate has a molecular weight of 353.79 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate is sourced from PubChem (CID 162356591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).