tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

C30H44N4O9SSi — CID 11181412

IUPACtert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C30H44N4O9SSi/c1-20-16-33(26(36)34(24(20)35)27(37)42-28(2,3)4)25-23(43-45(9,10)29(5,6)7)30(19-31,32-44(8,38)39)22(41-25)18-40-17-21-14-12-11-13-15-21/h11-16,22-23,25,32H,17-18H2,1-10H3/t22-,23+,25-,30-/m1/s1
InChIKeyPHGRCFUWLACGJF-AADRLYINSA-N
MW664.85 g/mol
LogP3.42
Rot. Bonds9

About tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 11181412) has the molecular formula C30H44N4O9SSi and a molecular weight of 664.85 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
PubChem CID11181412
Molecular FormulaC30H44N4O9SSi
Molecular Weight664.85 g/mol
Exact Mass664.26
IUPAC Nametert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C30H44N4O9SSi/c1-20-16-33(26(36)34(24(20)35)27(37)42-28(2,3)4)25-23(43-45(9,10)29(5,6)7)30(19-31,32-44(8,38)39)22(41-25)18-40-17-21-14-12-11-13-15-21/h11-16,22-23,25,32H,17-18H2,1-10H3/t22-,23+,25-,30-/m1/s1
InChIKeyPHGRCFUWLACGJF-AADRLYINSA-N
XLogP3.42
TPSA167.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (CID 11181412) is tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(NS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is PHGRCFUWLACGJF-AADRLYINSA-N. The full InChI is InChI=1S/C30H44N4O9SSi/c1-20-16-33(26(36)34(24(20)35)27(37)42-28(2,3)4)25-23(43-45(9,10)29(5,6)7)30(19-31,32-44(8,38)39)22(41-25)18-40-17-21-14-12-11-13-15-21/h11-16,22-23,25,32H,17-18H2,1-10H3/t22-,23+,25-,30-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 664.85 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 11181412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).