1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

C25H46N4O7SSi2 — CID 5279511

IUPAC1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C25H46N4O7SSi2/c1-16-13-29(22(31)28(8)20(16)30)21-19(36-39(11,12)24(5,6)7)25(17(26)15-37(32,33)27-25)18(35-21)14-34-38(9,10)23(2,3)4/h13,15,18-19,21,27H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
InChIKeyZLGNITVYFAAVFO-XDSPWSPCSA-N
MW602.90 g/mol
LogP2.64
Rot. Bonds6

About 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 5279511) has the molecular formula C25H46N4O7SSi2 and a molecular weight of 602.90 g/mol. Its IUPAC name is 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
PubChem CID5279511
Molecular FormulaC25H46N4O7SSi2
Molecular Weight602.90 g/mol
Exact Mass602.26
IUPAC Name1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C25H46N4O7SSi2/c1-16-13-29(22(31)28(8)20(16)30)21-19(36-39(11,12)24(5,6)7)25(17(26)15-37(32,33)27-25)18(35-21)14-34-38(9,10)23(2,3)4/h13,15,18-19,21,27H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
InChIKeyZLGNITVYFAAVFO-XDSPWSPCSA-N
XLogP2.64
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.90
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[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,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 5279511) is 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=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,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
The InChIKey is ZLGNITVYFAAVFO-XDSPWSPCSA-N. The full InChI is InChI=1S/C25H46N4O7SSi2/c1-16-13-29(22(31)28(8)20(16)30)21-19(36-39(11,12)24(5,6)7)25(17(26)15-37(32,33)27-25)18(35-21)14-34-38(9,10)23(2,3)4/h13,15,18-19,21,27H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1.
What are the key properties of 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?
1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 602.90 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 5279511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).