1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

C22H36N4O7SSi — CID 11813418

IUPAC1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CN3CCC3)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C22H36N4O7SSi/c1-14-11-26(20(28)24(5)18(14)27)19-17(32-35(6,7)21(2,3)4)22(15(23)13-34(29,30)33-22)16(31-19)12-25-9-8-10-25/h11,13,16-17,19H,8-10,12,23H2,1-7H3/t16-,17+,19-,22-/m1/s1
InChIKeyOUVTZBTZISIFPB-ZRAXVTTISA-N
MW528.70 g/mol
LogP0.75
Rot. Bonds5

About 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 11813418) has the molecular formula C22H36N4O7SSi and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
PubChem CID11813418
Molecular FormulaC22H36N4O7SSi
Molecular Weight528.70 g/mol
Exact Mass528.21
IUPAC Name1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CN3CCC3)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C22H36N4O7SSi/c1-14-11-26(20(28)24(5)18(14)27)19-17(32-35(6,7)21(2,3)4)22(15(23)13-34(29,30)33-22)16(31-19)12-25-9-8-10-25/h11,13,16-17,19H,8-10,12,23H2,1-7H3/t16-,17+,19-,22-/m1/s1
InChIKeyOUVTZBTZISIFPB-ZRAXVTTISA-N
XLogP0.75
TPSA135.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 11813418) is 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CN3CCC3)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The InChIKey is OUVTZBTZISIFPB-ZRAXVTTISA-N. The full InChI is InChI=1S/C22H36N4O7SSi/c1-14-11-26(20(28)24(5)18(14)27)19-17(32-35(6,7)21(2,3)4)22(15(23)13-34(29,30)33-22)16(31-19)12-25-9-8-10-25/h11,13,16-17,19H,8-10,12,23H2,1-7H3/t16-,17+,19-,22-/m1/s1.
What are the key properties of 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 528.70 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6R,8R,9R)-4-amino-6-(azetidin-1-ylmethyl)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 11813418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).