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

C14H21N5O2S — CID 110175624

IUPAC1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCSCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H21N5O2S/c1-16-11-10(12(20)17(2)14(16)21)19-8-4-6-18(13(19)15-11)7-5-9-22-3/h4-9H2,1-3H3
InChIKeyILCYOWCFGKAUHW-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.40
Rot. Bonds4

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

1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 110175624) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID110175624
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCSCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H21N5O2S/c1-16-11-10(12(20)17(2)14(16)21)19-8-4-6-18(13(19)15-11)7-5-9-22-3/h4-9H2,1-3H3
InChIKeyILCYOWCFGKAUHW-UHFFFAOYSA-N
XLogP0.40
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 110175624) is 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CSCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ILCYOWCFGKAUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-16-11-10(12(20)17(2)14(16)21)19-8-4-6-18(13(19)15-11)7-5-9-22-3/h4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 323.42 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 110175624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).