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]-5-methylpyrimidine-2,4-dione

C24H44N4O7SSi2 — CID 5279509

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]-5-methylpyrimidine-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)[nH]c1=O
InChIInChI=1S/C24H44N4O7SSi2/c1-15-12-28(21(30)26-19(15)29)20-18(35-38(10,11)23(5,6)7)24(16(25)14-36(31,32)27-24)17(34-20)13-33-37(8,9)22(2,3)4/h12,14,17-18,20,27H,13,25H2,1-11H3,(H,26,29,30)/t17-,18+,20-,24-/m1/s1
InChIKeyNGUANTOMOGTWJQ-DSPLJNTKSA-N
MW588.88 g/mol
LogP2.63
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]-5-methylpyrimidine-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]-5-methylpyrimidine-2,4-dione (PubChem CID 5279509) has the molecular formula C24H44N4O7SSi2 and a molecular weight of 588.88 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]-5-methylpyrimidine-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]-5-methylpyrimidine-2,4-dione
PubChem CID5279509
Molecular FormulaC24H44N4O7SSi2
Molecular Weight588.88 g/mol
Exact Mass588.25
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]-5-methylpyrimidine-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)[nH]c1=O
InChIInChI=1S/C24H44N4O7SSi2/c1-15-12-28(21(30)26-19(15)29)20-18(35-38(10,11)23(5,6)7)24(16(25)14-36(31,32)27-24)17(34-20)13-33-37(8,9)22(2,3)4/h12,14,17-18,20,27H,13,25H2,1-11H3,(H,26,29,30)/t17-,18+,20-,24-/m1/s1
InChIKeyNGUANTOMOGTWJQ-DSPLJNTKSA-N
XLogP2.63
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.88
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-5-methylpyrimidine-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]-5-methylpyrimidine-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]-5-methylpyrimidine-2,4-dione (CID 5279509) 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]-5-methylpyrimidine-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]-5-methylpyrimidine-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]-5-methylpyrimidine-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)[nH]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]-5-methylpyrimidine-2,4-dione?
The InChIKey is NGUANTOMOGTWJQ-DSPLJNTKSA-N. The full InChI is InChI=1S/C24H44N4O7SSi2/c1-15-12-28(21(30)26-19(15)29)20-18(35-38(10,11)23(5,6)7)24(16(25)14-36(31,32)27-24)17(34-20)13-33-37(8,9)22(2,3)4/h12,14,17-18,20,27H,13,25H2,1-11H3,(H,26,29,30)/t17-,18+,20-,24-/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]-5-methylpyrimidine-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]-5-methylpyrimidine-2,4-dione has a molecular weight of 588.88 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 5279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).