6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one

C16H18ClN5O2S — CID 134469160

IUPAC6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(N)nc(S(=O)CCCCl)nc32)cc1
InChIInChI=1S/C16H18ClN5O2S/c1-10-3-5-11(6-4-10)9-22-14-12(19-16(22)23)13(18)20-15(21-14)25(24)8-2-7-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeyJEGCSSOOOWBWCJ-UHFFFAOYSA-N
MW379.87 g/mol
LogP1.80
Rot. Bonds6

About 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one

6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one (PubChem CID 134469160) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
PubChem CID134469160
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(N)nc(S(=O)CCCCl)nc32)cc1
InChIInChI=1S/C16H18ClN5O2S/c1-10-3-5-11(6-4-10)9-22-14-12(19-16(22)23)13(18)20-15(21-14)25(24)8-2-7-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeyJEGCSSOOOWBWCJ-UHFFFAOYSA-N
XLogP1.80
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761
6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 145185571
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
CID 122671877
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671734
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one (CID 134469160) is 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one is Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(S(=O)CCCCl)nc32)cc1.
What is the InChIKey of 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one?
The InChIKey is JEGCSSOOOWBWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-10-3-5-11(6-4-10)9-22-14-12(19-16(22)23)13(18)20-15(21-14)25(24)8-2-7-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H2,18,20,21).
What are the key properties of 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one has a molecular weight of 379.87 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 134469160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).