3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one

C24H45N3O7SSi2 — CID 10678170

IUPAC3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one
SMILESCC1=CNC(=O)N([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)C1
InChIInChI=1S/C24H45N3O7SSi2/c1-16-12-26-21(28)27(13-16)20-19(33-37(10,11)23(5,6)7)24(17(25)15-35(29,30)34-24)18(32-20)14-31-36(8,9)22(2,3)4/h12,15,18-20H,13-14,25H2,1-11H3,(H,26,28)/t18-,19+,20-,24-/m1/s1
InChIKeyPLVXZUAFGQFKDQ-ZBNTXBBCSA-N
MW575.88 g/mol
LogP3.95
Rot. Bonds6

About 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one

3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one (PubChem CID 10678170) has the molecular formula C24H45N3O7SSi2 and a molecular weight of 575.88 g/mol. Its IUPAC name is 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one
PubChem CID10678170
Molecular FormulaC24H45N3O7SSi2
Molecular Weight575.88 g/mol
Exact Mass575.25
IUPAC Name3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one
SMILESCC1=CNC(=O)N([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)C1
InChIInChI=1S/C24H45N3O7SSi2/c1-16-12-26-21(28)27(13-16)20-19(33-37(10,11)23(5,6)7)24(17(25)15-35(29,30)34-24)18(32-20)14-31-36(8,9)22(2,3)4/h12,15,18-20H,13-14,25H2,1-11H3,(H,26,28)/t18-,19+,20-,24-/m1/s1
InChIKeyPLVXZUAFGQFKDQ-ZBNTXBBCSA-N
XLogP3.95
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one (CID 10678170) is 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one is CC1=CNC(=O)N([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)C1.
What is the InChIKey of 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one?
The InChIKey is PLVXZUAFGQFKDQ-ZBNTXBBCSA-N. The full InChI is InChI=1S/C24H45N3O7SSi2/c1-16-12-26-21(28)27(13-16)20-19(33-37(10,11)23(5,6)7)24(17(25)15-35(29,30)34-24)18(32-20)14-31-36(8,9)22(2,3)4/h12,15,18-20H,13-14,25H2,1-11H3,(H,26,28)/t18-,19+,20-,24-/m1/s1.
What are the key properties of 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one?
3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one has a molecular weight of 575.88 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-5-methyl-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 10678170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).