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

C16H20N6O2S2 — CID 662446

IUPAC3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C16H20N6O2S2/c1-10-9-26-16(17-10)25-8-7-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-5-3-4-6-21/h9H,3-8H2,1-2H3,(H,19,23,24)
InChIKeyFJRJCKDRSFNJRI-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.58
Rot. Bonds5

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

3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 662446) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID662446
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC Name3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCc1csc(SCCn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C16H20N6O2S2/c1-10-9-26-16(17-10)25-8-7-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-5-3-4-6-21/h9H,3-8H2,1-2H3,(H,19,23,24)
InChIKeyFJRJCKDRSFNJRI-UHFFFAOYSA-N
XLogP1.58
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione (CID 662446) is 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione is Cc1csc(SCCn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is FJRJCKDRSFNJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c1-10-9-26-16(17-10)25-8-7-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-5-3-4-6-21/h9H,3-8H2,1-2H3,(H,19,23,24).
What are the key properties of 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 392.51 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 662446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).