1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione

C9H13N4O2S+ — CID 78170071

IUPAC1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C9H13N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h5H,1-4H3/q+1
InChIKeyDVRQDBVCEIVWSY-UHFFFAOYSA-N
MW241.30 g/mol
LogP-0.35
Rot. Bonds

About 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione

1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione (PubChem CID 78170071) has the molecular formula C9H13N4O2S+ and a molecular weight of 241.30 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione
PubChem CID78170071
Molecular FormulaC9H13N4O2S+
Molecular Weight241.30 g/mol
Exact Mass241.08
IUPAC Name1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C9H13N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h5H,1-4H3/q+1
InChIKeyDVRQDBVCEIVWSY-UHFFFAOYSA-N
XLogP-0.35
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione (CID 78170071) is 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione is CSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione?
The InChIKey is DVRQDBVCEIVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h5H,1-4H3/q+1.
What are the key properties of 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione?
1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione has a molecular weight of 241.30 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-methylsulfanyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78170071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).