[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate

C21H33N3O8 — CID 178041303

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC[C@]1(COC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)CO
InChIInChI=1S/C21H33N3O8/c1-6-21(12-30-16(27)19(2,3)10-25)13(31-17(28)20(4,5)11-26)9-15(32-21)24-8-7-14(22)23-18(24)29/h7-8,13,15,25-26H,6,9-12H2,1-5H3,(H2,22,23,29)/t13-,15+,21+/m0/s1
InChIKeyMLGQQEDRYQMTHD-QDUSTFBWSA-N
MW455.51 g/mol
LogP0.39
Rot. Bonds9

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 178041303) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID178041303
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC[C@]1(COC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)CO
InChIInChI=1S/C21H33N3O8/c1-6-21(12-30-16(27)19(2,3)10-25)13(31-17(28)20(4,5)11-26)9-15(32-21)24-8-7-14(22)23-18(24)29/h7-8,13,15,25-26H,6,9-12H2,1-5H3,(H2,22,23,29)/t13-,15+,21+/m0/s1
InChIKeyMLGQQEDRYQMTHD-QDUSTFBWSA-N
XLogP0.39
TPSA163.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 123858985
4-amino-1-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-(nitrosomethyl)oxolan-2-yl]pyrimidin-2-one
CID 57065528
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153174258
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 166734210
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129147954
4-amino-1-[(2R,5S)-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 138526614
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate (CID 178041303) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate is CC[C@]1(COC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)CO.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is MLGQQEDRYQMTHD-QDUSTFBWSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-6-21(12-30-16(27)19(2,3)10-25)13(31-17(28)20(4,5)11-26)9-15(32-21)24-8-7-14(22)23-18(24)29/h7-8,13,15,25-26H,6,9-12H2,1-5H3,(H2,22,23,29)/t13-,15+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 455.51 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(3-hydroxy-2,2-dimethylpropanoyl)oxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 178041303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).