(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate

C17H22N4O4S2 — CID 146555371

IUPAC(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC1CCC(C)C(OC(=O)C2OC(n3c(=O)sc4cnc(N)nc43)CS2)C1
InChIInChI=1S/C17H22N4O4S2/c1-8-3-4-9(2)10(5-8)24-14(22)15-25-12(7-26-15)21-13-11(27-17(21)23)6-19-16(18)20-13/h6,8-10,12,15H,3-5,7H2,1-2H3,(H2,18,19,20)
InChIKeyCUOWDRLXBDOWLF-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.39
Rot. Bonds3

About (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate

(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 146555371) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID146555371
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC1CCC(C)C(OC(=O)C2OC(n3c(=O)sc4cnc(N)nc43)CS2)C1
InChIInChI=1S/C17H22N4O4S2/c1-8-3-4-9(2)10(5-8)24-14(22)15-25-12(7-26-15)21-13-11(27-17(21)23)6-19-16(18)20-13/h6,8-10,12,15H,3-5,7H2,1-2H3,(H2,18,19,20)
InChIKeyCUOWDRLXBDOWLF-UHFFFAOYSA-N
XLogP2.39
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate (CID 146555371) is (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate is CC1CCC(C)C(OC(=O)C2OC(n3c(=O)sc4cnc(N)nc43)CS2)C1.
What is the InChIKey of (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is CUOWDRLXBDOWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-8-3-4-9(2)10(5-8)24-14(22)15-25-12(7-26-15)21-13-11(27-17(21)23)6-19-16(18)20-13/h6,8-10,12,15H,3-5,7H2,1-2H3,(H2,18,19,20).
What are the key properties of (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 146555371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).