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

C19H28FN3O5 — CID 90178721

IUPAC[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)C1(C)F
InChIInChI=1S/C19H28FN3O5/c1-10(2)16(24)26-9-13-15(28-17(25)11(3)4)19(6,20)18(27-13)23-8-7-14(21)22-12(23)5/h7-8,10-11,13,15,18H,5,9H2,1-4,6H3,(H2,21,22)/t13-,15+,18-,19?/m1/s1
InChIKeyRNVAVIXUARVCOB-ZYAWOMBLSA-N
MW397.45 g/mol
LogP1.86
Rot. Bonds6

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

[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 90178721) has the molecular formula C19H28FN3O5 and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID90178721
Molecular FormulaC19H28FN3O5
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)C1(C)F
InChIInChI=1S/C19H28FN3O5/c1-10(2)16(24)26-9-13-15(28-17(25)11(3)4)19(6,20)18(27-13)23-8-7-14(21)22-12(23)5/h7-8,10-11,13,15,18H,5,9H2,1-4,6H3,(H2,21,22)/t13-,15+,18-,19?/m1/s1
InChIKeyRNVAVIXUARVCOB-ZYAWOMBLSA-N
XLogP1.86
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
CID 174097508
[(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
19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid
CID 121338706
(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069397
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate
CID 159881033
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3R,4R,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 160949891
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[(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
[(2S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
CID 118682794
(2R,4R,5R)-4-fluoro-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 161273709

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 90178721) is [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)C1(C)F.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is RNVAVIXUARVCOB-ZYAWOMBLSA-N. The full InChI is InChI=1S/C19H28FN3O5/c1-10(2)16(24)26-9-13-15(28-17(25)11(3)4)19(6,20)18(27-13)23-8-7-14(21)22-12(23)5/h7-8,10-11,13,15,18H,5,9H2,1-4,6H3,(H2,21,22)/t13-,15+,18-,19?/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 397.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 90178721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).