[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one

C26H36F2N6O10 — CID 159152249

IUPAC[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one
SMILESCC(=O)O[C@@H]1O[C@H](C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@H]1n1cc(F)c(N)nc1=O.Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C12H16FN3O4.C10H16O5.C4H4FN3O/c1-5-6(2)19-11(9(5)20-7(3)17)16-4-8(13)10(14)15-12(16)18;1-5-6(2)13-10(15-8(4)12)9(5)14-7(3)11;5-2-1-7-4(9)8-3(2)6/h4-6,9,11H,1-3H3,(H2,14,15,18);5-6,9-10H,1-4H3;1H,(H3,6,7,8,9)/t5-,6-,9-,11-;5-,6-,9-,10+;/m11./s1
InChIKeyKJLGYBIWCGNZQD-CNJIIOKLSA-N
MW630.60 g/mol
LogP0.80
Rot. Bonds4

About [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one

[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one (PubChem CID 159152249) has the molecular formula C26H36F2N6O10 and a molecular weight of 630.60 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one
PubChem CID159152249
Molecular FormulaC26H36F2N6O10
Molecular Weight630.60 g/mol
Exact Mass630.25
IUPAC Name[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one
SMILESCC(=O)O[C@@H]1O[C@H](C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@H]1n1cc(F)c(N)nc1=O.Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C12H16FN3O4.C10H16O5.C4H4FN3O/c1-5-6(2)19-11(9(5)20-7(3)17)16-4-8(13)10(14)15-12(16)18;1-5-6(2)13-10(15-8(4)12)9(5)14-7(3)11;5-2-1-7-4(9)8-3(2)6/h4-6,9,11H,1-3H3,(H2,14,15,18);5-6,9-10H,1-4H3;1H,(H3,6,7,8,9)/t5-,6-,9-,11-;5-,6-,9-,10+;/m11./s1
InChIKeyKJLGYBIWCGNZQD-CNJIIOKLSA-N
XLogP0.80
TPSA230.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one?
The IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one (CID 159152249) is [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one.
What is the SMILES notation for [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one?
The canonical SMILES for [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one is CC(=O)O[C@@H]1O[C@H](C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@H]1n1cc(F)c(N)nc1=O.Nc1[nH]c(=O)ncc1F.
What is the InChIKey of [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one?
The InChIKey is KJLGYBIWCGNZQD-CNJIIOKLSA-N. The full InChI is InChI=1S/C12H16FN3O4.C10H16O5.C4H4FN3O/c1-5-6(2)19-11(9(5)20-7(3)17)16-4-8(13)10(14)15-12(16)18;1-5-6(2)13-10(15-8(4)12)9(5)14-7(3)11;5-2-1-7-4(9)8-3(2)6/h4-6,9,11H,1-3H3,(H2,14,15,18);5-6,9-10H,1-4H3;1H,(H3,6,7,8,9)/t5-,6-,9-,11-;5-,6-,9-,10+;/m11./s1.
What are the key properties of [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one?
[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one has a molecular weight of 630.60 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one is sourced from PubChem (CID 159152249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).