1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride

C15H23FN2O11 — CID 174642735

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESO=C(F)CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C6H11FO5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-5(11)1-3(9)6(12)4(10)2-8/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);3-4,6,8-10,12H,1-2H2/t4-,6-,7-,8-;/m1./s1
InChIKeyQBAPNLDFAAEVBW-IAIGYFSYSA-N
MW426.35 g/mol
LogP-4.90
Rot. Bonds7

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride (PubChem CID 174642735) has the molecular formula C15H23FN2O11 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride
PubChem CID174642735
Molecular FormulaC15H23FN2O11
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESO=C(F)CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C6H11FO5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-5(11)1-3(9)6(12)4(10)2-8/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);3-4,6,8-10,12H,1-2H2/t4-,6-,7-,8-;/m1./s1
InChIKeyQBAPNLDFAAEVBW-IAIGYFSYSA-N
XLogP-4.90
TPSA222.77 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.35
LogP ≤ 5-4.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
CID 174406064
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid
CID 87279030
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174741283
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 166720825

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride (CID 174642735) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride is O=C(F)CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride?
The InChIKey is QBAPNLDFAAEVBW-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H12N2O6.C6H11FO5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-5(11)1-3(9)6(12)4(10)2-8/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);3-4,6,8-10,12H,1-2H2/t4-,6-,7-,8-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride has a molecular weight of 426.35 g/mol, XLogP of -4.90, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride is sourced from PubChem (CID 174642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).