6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine

C19H24N5O3S+ — CID 123841356

IUPAC6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1
InChIInChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)/p+1
InChIKeyHDNMVIDGHCLPLB-UHFFFAOYSA-O
MW402.50 g/mol
LogP2.88
Rot. Bonds6

About 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine

6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine (PubChem CID 123841356) has the molecular formula C19H24N5O3S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine.

Molecular Properties

Compound Name6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine
PubChem CID123841356
Molecular FormulaC19H24N5O3S+
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1
InChIInChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)/p+1
InChIKeyHDNMVIDGHCLPLB-UHFFFAOYSA-O
XLogP2.88
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine?
The IUPAC name of 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine (CID 123841356) is 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine.
What is the SMILES notation for 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine?
The canonical SMILES for 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine is CS(=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1.
What is the InChIKey of 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine?
The InChIKey is HDNMVIDGHCLPLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)/p+1.
What are the key properties of 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine?
6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine has a molecular weight of 402.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine is sourced from PubChem (CID 123841356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).