[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate

C17H25FN2O6 — CID 172874316

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)/t11-,14-,15-,17-/m1/s1
InChIKeySUMBYSQHWGEDRS-BNGXUDDSSA-N
MW372.39 g/mol
LogP1.04
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate (PubChem CID 172874316) has the molecular formula C17H25FN2O6 and a molecular weight of 372.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
PubChem CID172874316
Molecular FormulaC17H25FN2O6
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)/t11-,14-,15-,17-/m1/s1
InChIKeySUMBYSQHWGEDRS-BNGXUDDSSA-N
XLogP1.04
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59149391
[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 154930099
[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 25094730
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 144746837

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate (CID 172874316) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate is CCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate?
The InChIKey is SUMBYSQHWGEDRS-BNGXUDDSSA-N. The full InChI is InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)/t11-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate has a molecular weight of 372.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 172874316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).