[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C19H27N3O6 — CID 129147954

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-6-19(10-26-16(23)11(2)3)13(27-17(24)12(4)5)9-15(28-19)22-8-7-14(20)21-18(22)25/h6-8,11-13,15H,1,9-10H2,2-5H3,(H2,20,21,25)/t13-,15+,19+/m0/s1
InChIKeyAUIOUMRUHJHJHG-ZBQZNYHESA-N
MW393.44 g/mol
LogP1.44
Rot. Bonds7

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 129147954) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID129147954
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-6-19(10-26-16(23)11(2)3)13(27-17(24)12(4)5)9-15(28-19)22-8-7-14(20)21-18(22)25/h6-8,11-13,15H,1,9-10H2,2-5H3,(H2,20,21,25)/t13-,15+,19+/m0/s1
InChIKeyAUIOUMRUHJHJHG-ZBQZNYHESA-N
XLogP1.44
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 178041207
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 118012919
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
4-amino-1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 174058525
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 166734210
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[(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
[4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 67088734
[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 44543416
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 129147954) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is AUIOUMRUHJHJHG-ZBQZNYHESA-N. The full InChI is InChI=1S/C19H27N3O6/c1-6-19(10-26-16(23)11(2)3)13(27-17(24)12(4)5)9-15(28-19)22-8-7-14(20)21-18(22)25/h6-8,11-13,15H,1,9-10H2,2-5H3,(H2,20,21,25)/t13-,15+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 129147954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).