1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone

C17H23N3O4S — CID 119066691

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H23N3O4S/c21-15(11-25-16-18-4-1-5-19-16)20-8-12-9-24-7-3-17(12,22)13-10-23-6-2-14(13)20/h1,4-5,12-14,22H,2-3,6-11H2/t12-,13+,14-,17-/m0/s1
InChIKeyUUYPRLUHAMRHAC-LOUJCGABSA-N
MW365.46 g/mol
LogP0.58
Rot. Bonds3

About 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 119066691) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID119066691
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H23N3O4S/c21-15(11-25-16-18-4-1-5-19-16)20-8-12-9-24-7-3-17(12,22)13-10-23-6-2-14(13)20/h1,4-5,12-14,22H,2-3,6-11H2/t12-,13+,14-,17-/m0/s1
InChIKeyUUYPRLUHAMRHAC-LOUJCGABSA-N
XLogP0.58
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone 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 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 119066691) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is UUYPRLUHAMRHAC-LOUJCGABSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-15(11-25-16-18-4-1-5-19-16)20-8-12-9-24-7-3-17(12,22)13-10-23-6-2-14(13)20/h1,4-5,12-14,22H,2-3,6-11H2/t12-,13+,14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 365.46 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 119066691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).