[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate

C15H19FN2O10 — CID 15216961

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(F)C2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19FN2O10/c1-5(19)25-4-8-10(26-6(2)20)11(27-7(3)21)14(28-8)18-13(23)9(16)12(22)17-15(18)24/h8-11,13-14,23H,4H2,1-3H3,(H,17,22,24)/t8-,9?,10-,11-,13?,14-/m1/s1
InChIKeyHKEIDOMMZBDNNO-SZBSRSIBSA-N
MW406.32 g/mol
LogP-1.65
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 15216961) has the molecular formula C15H19FN2O10 and a molecular weight of 406.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
PubChem CID15216961
Molecular FormulaC15H19FN2O10
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(F)C2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19FN2O10/c1-5(19)25-4-8-10(26-6(2)20)11(27-7(3)21)14(28-8)18-13(23)9(16)12(22)17-15(18)24/h8-11,13-14,23H,4H2,1-3H3,(H,17,22,24)/t8-,9?,10-,11-,13?,14-/m1/s1
InChIKeyHKEIDOMMZBDNNO-SZBSRSIBSA-N
XLogP-1.65
TPSA157.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate (CID 15216961) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(F)C2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is HKEIDOMMZBDNNO-SZBSRSIBSA-N. The full InChI is InChI=1S/C15H19FN2O10/c1-5(19)25-4-8-10(26-6(2)20)11(27-7(3)21)14(28-8)18-13(23)9(16)12(22)17-15(18)24/h8-11,13-14,23H,4H2,1-3H3,(H,17,22,24)/t8-,9?,10-,11-,13?,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 406.32 g/mol, XLogP of -1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 15216961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).