1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione

C34H52N4O8SSi2 — CID 90663601

IUPAC1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2cccc3cc[nH]c23)c1=O
InChIInChI=1S/C34H52N4O8SSi2/c1-22-19-38(31(40)37(29(22)39)18-16-24-14-12-13-23-15-17-36-27(23)24)30-28(45-49(10,11)33(5,6)7)34(25(35)21-47(41,42)46-34)26(44-30)20-43-48(8,9)32(2,3)4/h12-15,17,19,21,26,28,30,36H,16,18,20,35H2,1-11H3/t26-,28+,30-,34-/m1/s1
InChIKeyUSAGWBBUYZOBDV-GUSZLPELSA-N
MW733.05 g/mol
LogP5.25
Rot. Bonds9

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

1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 90663601) has the molecular formula C34H52N4O8SSi2 and a molecular weight of 733.05 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione
PubChem CID90663601
Molecular FormulaC34H52N4O8SSi2
Molecular Weight733.05 g/mol
Exact Mass732.30
IUPAC Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2cccc3cc[nH]c23)c1=O
InChIInChI=1S/C34H52N4O8SSi2/c1-22-19-38(31(40)37(29(22)39)18-16-24-14-12-13-23-15-17-36-27(23)24)30-28(45-49(10,11)33(5,6)7)34(25(35)21-47(41,42)46-34)26(44-30)20-43-48(8,9)32(2,3)4/h12-15,17,19,21,26,28,30,36H,16,18,20,35H2,1-11H3/t26-,28+,30-,34-/m1/s1
InChIKeyUSAGWBBUYZOBDV-GUSZLPELSA-N
XLogP5.25
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 55.25
H-Bond Donors ≤ 52
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-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione 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-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione (CID 90663601) is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2cccc3cc[nH]c23)c1=O.
What is the InChIKey of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is USAGWBBUYZOBDV-GUSZLPELSA-N. The full InChI is InChI=1S/C34H52N4O8SSi2/c1-22-19-38(31(40)37(29(22)39)18-16-24-14-12-13-23-15-17-36-27(23)24)30-28(45-49(10,11)33(5,6)7)34(25(35)21-47(41,42)46-34)26(44-30)20-43-48(8,9)32(2,3)4/h12-15,17,19,21,26,28,30,36H,16,18,20,35H2,1-11H3/t26-,28+,30-,34-/m1/s1.
What are the key properties of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione?
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 733.05 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-[2-(1H-indol-7-yl)ethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90663601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).