3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid

C18H30N2O6Si — CID 57251904

IUPAC3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid
SMILESCc1cn([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N2O6Si/c1-11-10-20(17(24)19-16(11)23)14-9-13(12(25-14)7-8-15(21)22)26-27(5,6)18(2,3)4/h10,12-14H,7-9H2,1-6H3,(H,21,22)(H,19,23,24)/t12-,13?,14-/m1/s1
InChIKeyODDHFEMQALQDQR-WYAMFQBQSA-N
MW398.53 g/mol
LogP2.39
Rot. Bonds6

About 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid

3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid (PubChem CID 57251904) has the molecular formula C18H30N2O6Si and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid
PubChem CID57251904
Molecular FormulaC18H30N2O6Si
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid
SMILESCc1cn([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N2O6Si/c1-11-10-20(17(24)19-16(11)23)14-9-13(12(25-14)7-8-15(21)22)26-27(5,6)18(2,3)4/h10,12-14H,7-9H2,1-6H3,(H,21,22)(H,19,23,24)/t12-,13?,14-/m1/s1
InChIKeyODDHFEMQALQDQR-WYAMFQBQSA-N
XLogP2.39
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(trimethylsilyl) phosphite
CID 11757634
methyl (2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 164745352
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134971257
1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101468293
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(phenylmethoxyamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15476584
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(hydroxymethyl)benzoate
CID 101358465
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxamide
CID 158180539
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177407271

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid (CID 57251904) is 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid is Cc1cn([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid?
The InChIKey is ODDHFEMQALQDQR-WYAMFQBQSA-N. The full InChI is InChI=1S/C18H30N2O6Si/c1-11-10-20(17(24)19-16(11)23)14-9-13(12(25-14)7-8-15(21)22)26-27(5,6)18(2,3)4/h10,12-14H,7-9H2,1-6H3,(H,21,22)(H,19,23,24)/t12-,13?,14-/m1/s1.
What are the key properties of 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid?
3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid has a molecular weight of 398.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoic acid is sourced from PubChem (CID 57251904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).