1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C16H19N5O2S — CID 155546843

IUPAC1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIInChI=1S/C16H19N5O2S/c1-18-14-13(15(22)19(2)16(18)23)21-8-7-20(10-12(21)17-14)6-5-11-4-3-9-24-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyYSCBROLBNLZEEE-UHFFFAOYSA-N
MW345.43 g/mol
LogP0.55
Rot. Bonds3

About 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155546843) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155546843
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIInChI=1S/C16H19N5O2S/c1-18-14-13(15(22)19(2)16(18)23)21-8-7-20(10-12(21)17-14)6-5-11-4-3-9-24-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyYSCBROLBNLZEEE-UHFFFAOYSA-N
XLogP0.55
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155546843) is 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is YSCBROLBNLZEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-18-14-13(15(22)19(2)16(18)23)21-8-7-20(10-12(21)17-14)6-5-11-4-3-9-24-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 345.43 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-thiophen-2-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).