tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

C20H32N2O12S — CID 102309115

IUPACtert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCOCOC[C@H]1O[C@@H](n2cc(C)c(=O)n(C(=O)OC(C)(C)C)c2=O)[C@H](OS(C)(=O)=O)[C@@H]1OCOC
InChIInChI=1S/C20H32N2O12S/c1-12-8-21(18(24)22(16(12)23)19(25)33-20(2,3)4)17-15(34-35(7,26)27)14(31-11-29-6)13(32-17)9-30-10-28-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15-,17-/m1/s1
InChIKeyWRUGPQUMNCWJKY-KCYZZUKISA-N
MW524.55 g/mol
LogP-0.05
Rot. Bonds10

About tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 102309115) has the molecular formula C20H32N2O12S and a molecular weight of 524.55 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
PubChem CID102309115
Molecular FormulaC20H32N2O12S
Molecular Weight524.55 g/mol
Exact Mass524.17
IUPAC Nametert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCOCOC[C@H]1O[C@@H](n2cc(C)c(=O)n(C(=O)OC(C)(C)C)c2=O)[C@H](OS(C)(=O)=O)[C@@H]1OCOC
InChIInChI=1S/C20H32N2O12S/c1-12-8-21(18(24)22(16(12)23)19(25)33-20(2,3)4)17-15(34-35(7,26)27)14(31-11-29-6)13(32-17)9-30-10-28-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15-,17-/m1/s1
InChIKeyWRUGPQUMNCWJKY-KCYZZUKISA-N
XLogP-0.05
TPSA159.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 11308428
tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 91216089
2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
CID 87267482
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409796
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
CID 88634274
(2R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10983531
methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
CID 171482751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (CID 102309115) is tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is COCOC[C@H]1O[C@@H](n2cc(C)c(=O)n(C(=O)OC(C)(C)C)c2=O)[C@H](OS(C)(=O)=O)[C@@H]1OCOC.
What is the InChIKey of tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is WRUGPQUMNCWJKY-KCYZZUKISA-N. The full InChI is InChI=1S/C20H32N2O12S/c1-12-8-21(18(24)22(16(12)23)19(25)33-20(2,3)4)17-15(34-35(7,26)27)14(31-11-29-6)13(32-17)9-30-10-28-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15-,17-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 524.55 g/mol, XLogP of -0.05, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 102309115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).