7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

C17H21N5O2S — CID 648330

IUPAC7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O2S/c1-4-5-9-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)25-11-12-7-6-8-18-10-12/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyBCWAESBWZTVYMK-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.92
Rot. Bonds6

About 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 648330) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
PubChem CID648330
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O2S/c1-4-5-9-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)25-11-12-7-6-8-18-10-12/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyBCWAESBWZTVYMK-UHFFFAOYSA-N
XLogP1.92
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (CID 648330) is 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is BCWAESBWZTVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-5-9-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)25-11-12-7-6-8-18-10-12/h6-8,10H,4-5,9,11H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 359.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 648330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).