6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

C20H21N5O4S — CID 40942822

IUPAC6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21N5O4S/c1-12-4-6-13(7-5-12)15-10-24-16-17(22(2)20(27)23(3)18(16)26)21-19(24)25(15)14-8-9-30(28,29)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyPBVUHZOYYQTYQH-CQSZACIVSA-N
MW427.49 g/mol
LogP1.02
Rot. Bonds2

About 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 40942822) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID40942822
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21N5O4S/c1-12-4-6-13(7-5-12)15-10-24-16-17(22(2)20(27)23(3)18(16)26)21-19(24)25(15)14-8-9-30(28,29)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyPBVUHZOYYQTYQH-CQSZACIVSA-N
XLogP1.02
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 40942822) is 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is PBVUHZOYYQTYQH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-4-6-13(7-5-12)15-10-24-16-17(22(2)20(27)23(3)18(16)26)21-19(24)25(15)14-8-9-30(28,29)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.49 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40942822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).