8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride

C11H18ClN5O2S — CID 131700942

IUPAC8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(SCCCN)n2C)n(C)c1=O
InChIInChI=1S/C11H17N5O2S.ClH/c1-14-7-8(13-10(14)19-6-4-5-12)15(2)11(18)16(3)9(7)17;/h4-6,12H2,1-3H3;1H
InChIKeyRVVCOIMRDPWDGY-UHFFFAOYSA-N
MW319.82 g/mol
LogP-0.17
Rot. Bonds4

About 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride

8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride (PubChem CID 131700942) has the molecular formula C11H18ClN5O2S and a molecular weight of 319.82 g/mol. Its IUPAC name is 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
PubChem CID131700942
Molecular FormulaC11H18ClN5O2S
Molecular Weight319.82 g/mol
Exact Mass319.09
IUPAC Name8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(SCCCN)n2C)n(C)c1=O
InChIInChI=1S/C11H17N5O2S.ClH/c1-14-7-8(13-10(14)19-6-4-5-12)15(2)11(18)16(3)9(7)17;/h4-6,12H2,1-3H3;1H
InChIKeyRVVCOIMRDPWDGY-UHFFFAOYSA-N
XLogP-0.17
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
CID 134065116
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride (CID 131700942) is 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(nc(SCCCN)n2C)n(C)c1=O.
What is the InChIKey of 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The InChIKey is RVVCOIMRDPWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S.ClH/c1-14-7-8(13-10(14)19-6-4-5-12)15(2)11(18)16(3)9(7)17;/h4-6,12H2,1-3H3;1H.
What are the key properties of 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride?
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride has a molecular weight of 319.82 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 131700942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).