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

C15H17N5O2S — CID 155563788

IUPAC1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIInChI=1S/C15H17N5O2S/c1-17-12-11(13(21)18(2)15(17)22)20-7-4-6-19(14(20)16-12)9-10-5-3-8-23-10/h3,5,8H,4,6-7,9H2,1-2H3
InChIKeyUOHXUNGICXZGJT-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.91
Rot. Bonds2

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

1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 155563788) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID155563788
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIInChI=1S/C15H17N5O2S/c1-17-12-11(13(21)18(2)15(17)22)20-7-4-6-19(14(20)16-12)9-10-5-3-8-23-10/h3,5,8H,4,6-7,9H2,1-2H3
InChIKeyUOHXUNGICXZGJT-UHFFFAOYSA-N
XLogP0.91
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 155563788) is 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is UOHXUNGICXZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-17-12-11(13(21)18(2)15(17)22)20-7-4-6-19(14(20)16-12)9-10-5-3-8-23-10/h3,5,8H,4,6-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 331.40 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 155563788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).