1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione

C23H32N2O6S2Si — CID 23252321

IUPAC1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCS[C@@H]1[C@H](OC(=S)Oc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H32N2O6S2Si/c1-23(2,3)34(5,6)28-14-16-18(31-22(32)29-15-10-8-7-9-11-15)19(33-4)20(30-16)25-13-12-17(26)24-21(25)27/h7-13,16,18-20H,14H2,1-6H3,(H,24,26,27)/t16-,18-,19-,20-/m1/s1
InChIKeyUCNNMEFYCKELST-VBSBHUPXSA-N
MW524.74 g/mol
LogP3.94
Rot. Bonds7

About 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 23252321) has the molecular formula C23H32N2O6S2Si and a molecular weight of 524.74 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID23252321
Molecular FormulaC23H32N2O6S2Si
Molecular Weight524.74 g/mol
Exact Mass524.15
IUPAC Name1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCS[C@@H]1[C@H](OC(=S)Oc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H32N2O6S2Si/c1-23(2,3)34(5,6)28-14-16-18(31-22(32)29-15-10-8-7-9-11-15)19(33-4)20(30-16)25-13-12-17(26)24-21(25)27/h7-13,16,18-20H,14H2,1-6H3,(H,24,26,27)/t16-,18-,19-,20-/m1/s1
InChIKeyUCNNMEFYCKELST-VBSBHUPXSA-N
XLogP3.94
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione (CID 23252321) is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione is CS[C@@H]1[C@H](OC(=S)Oc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UCNNMEFYCKELST-VBSBHUPXSA-N. The full InChI is InChI=1S/C23H32N2O6S2Si/c1-23(2,3)34(5,6)28-14-16-18(31-22(32)29-15-10-8-7-9-11-15)19(33-4)20(30-16)25-13-12-17(26)24-21(25)27/h7-13,16,18-20H,14H2,1-6H3,(H,24,26,27)/t16-,18-,19-,20-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 524.74 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylsulfanyl-4-phenoxycarbothioyloxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 23252321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).