[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate

C19H27N3O6 — CID 44543416

IUPAC[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-10(2)15(23)26-9-12-14(28-16(24)11(3)4)19(6-7-19)17(27-12)22-8-5-13(20)21-18(22)25/h5,8,10-12,14,17H,6-7,9H2,1-4H3,(H2,20,21,25)/t12-,14-,17-/m1/s1
InChIKeyHSFYRFODUWXINF-SUYBPPKGSA-N
MW393.44 g/mol
LogP1.27
Rot. Bonds6

About [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate

[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate (PubChem CID 44543416) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
PubChem CID44543416
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-10(2)15(23)26-9-12-14(28-16(24)11(3)4)19(6-7-19)17(27-12)22-8-5-13(20)21-18(22)25/h5,8,10-12,14,17H,6-7,9H2,1-4H3,(H2,20,21,25)/t12-,14-,17-/m1/s1
InChIKeyHSFYRFODUWXINF-SUYBPPKGSA-N
XLogP1.27
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 67088734
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrochloride
CID 16747661
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
[(4R,6S,7R)-4-(4-amino-2-oxopyrimidin-1-yl)-6-[[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-oxaspiro[2.4]heptan-7-yl]methyl 2-methylpropanoate
CID 143920093
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 165143765
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 140638942
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane
CID 165143764
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate?
The IUPAC name of [(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) is [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate?
The InChIKey is HSFYRFODUWXINF-SUYBPPKGSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-10(2)15(23)26-9-12-14(28-16(24)11(3)4)19(6-7-19)17(27-12)22-8-5-13(20)21-18(22)25/h5,8,10-12,14,17H,6-7,9H2,1-4H3,(H2,20,21,25)/t12-,14-,17-/m1/s1.
What are the key properties of [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate?
[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 44543416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).