1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

C20H24N4O2S — CID 1081550

IUPAC1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESC=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3
InChIKeyAYHFFLUTUGLBPS-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.73
Rot. Bonds7

About 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 1081550) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID1081550
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESC=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3
InChIKeyAYHFFLUTUGLBPS-UHFFFAOYSA-N
XLogP2.73
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione 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

methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione (CID 1081550) is 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione is C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is AYHFFLUTUGLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3.
What are the key properties of 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione?
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 384.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 1081550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).