1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione

C13H19N6O2S+ — CID 75608998

IUPAC1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCC3=NCCCN3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N6O2S/c1-17-9-10(18(2)13(21)19(3)11(9)20)16-12(17)22-7-8-14-5-4-6-15-8/h9H,4-7H2,1-3H3,(H,14,15)/q+1
InChIKeyITKFWSMQOYNWNW-UHFFFAOYSA-N
MW323.40 g/mol
LogP-0.59
Rot. Bonds2

About 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione

1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione (PubChem CID 75608998) has the molecular formula C13H19N6O2S+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione
PubChem CID75608998
Molecular FormulaC13H19N6O2S+
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(SCC3=NCCCN3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N6O2S/c1-17-9-10(18(2)13(21)19(3)11(9)20)16-12(17)22-7-8-14-5-4-6-15-8/h9H,4-7H2,1-3H3,(H,14,15)/q+1
InChIKeyITKFWSMQOYNWNW-UHFFFAOYSA-N
XLogP-0.59
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione (CID 75608998) is 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(SCC3=NCCCN3)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ITKFWSMQOYNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N6O2S/c1-17-9-10(18(2)13(21)19(3)11(9)20)16-12(17)22-7-8-14-5-4-6-15-8/h9H,4-7H2,1-3H3,(H,14,15)/q+1.
What are the key properties of 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione?
1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 323.40 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(1,4,5,6-tetrahydropyrimidin-2-ylmethylsulfanyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).