1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one

C29H48N2O4SSi2 — CID 16744036

IUPAC1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one
SMILESCSc1ccc(-c2nc(=O)n([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)cc2C)cc1
InChIInChI=1S/C29H48N2O4SSi2/c1-20-18-31(27(32)30-26(20)21-13-15-22(36-8)16-14-21)25-17-23(35-38(11,12)29(5,6)7)24(34-25)19-33-37(9,10)28(2,3)4/h13-16,18,23-25H,17,19H2,1-12H3/t23-,24+,25+/m0/s1
InChIKeyHUTHCXRZNMPPFL-ISJGIBHGSA-N
MW576.95 g/mol
LogP7.64
Rot. Bonds8

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one (PubChem CID 16744036) has the molecular formula C29H48N2O4SSi2 and a molecular weight of 576.95 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one
PubChem CID16744036
Molecular FormulaC29H48N2O4SSi2
Molecular Weight576.95 g/mol
Exact Mass576.29
IUPAC Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one
SMILESCSc1ccc(-c2nc(=O)n([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)cc2C)cc1
InChIInChI=1S/C29H48N2O4SSi2/c1-20-18-31(27(32)30-26(20)21-13-15-22(36-8)16-14-21)25-17-23(35-38(11,12)29(5,6)7)24(34-25)19-33-37(9,10)28(2,3)4/h13-16,18,23-25H,17,19H2,1-12H3/t23-,24+,25+/m0/s1
InChIKeyHUTHCXRZNMPPFL-ISJGIBHGSA-N
XLogP7.64
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one (CID 16744036) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one is CSc1ccc(-c2nc(=O)n([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)cc2C)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one?
The InChIKey is HUTHCXRZNMPPFL-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H48N2O4SSi2/c1-20-18-31(27(32)30-26(20)21-13-15-22(36-8)16-14-21)25-17-23(35-38(11,12)29(5,6)7)24(34-25)19-33-37(9,10)28(2,3)4/h13-16,18,23-25H,17,19H2,1-12H3/t23-,24+,25+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one?
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one has a molecular weight of 576.95 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(4-methylsulfanylphenyl)pyrimidin-2-one is sourced from PubChem (CID 16744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).