8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

C18H24N6O2S2 — CID 1396970

IUPAC8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C18H24N6O2S2/c1-12-11-28-18(19-12)27-10-9-24-13-14(22(2)17(26)21-15(13)25)20-16(24)23-7-5-3-4-6-8-23/h11H,3-10H2,1-2H3,(H,21,25,26)
InChIKeyMBYVRHCBJXWIDO-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.36
Rot. Bonds5

About 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 1396970) has the molecular formula C18H24N6O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
PubChem CID1396970
Molecular FormulaC18H24N6O2S2
Molecular Weight420.56 g/mol
Exact Mass420.14
IUPAC Name8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C18H24N6O2S2/c1-12-11-28-18(19-12)27-10-9-24-13-14(22(2)17(26)21-15(13)25)20-16(24)23-7-5-3-4-6-8-23/h11H,3-10H2,1-2H3,(H,21,25,26)
InChIKeyMBYVRHCBJXWIDO-UHFFFAOYSA-N
XLogP2.36
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 1396970) is 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1csc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The InChIKey is MBYVRHCBJXWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S2/c1-12-11-28-18(19-12)27-10-9-24-13-14(22(2)17(26)21-15(13)25)20-16(24)23-7-5-3-4-6-8-23/h11H,3-10H2,1-2H3,(H,21,25,26).
What are the key properties of 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 420.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 1396970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).