1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid

C19H23FN2O8 — CID 70001161

IUPAC1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1C.O=c1ccn([C@]2(F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H12O2.C9H11FN2O6/c1-6-4-5-9(10(11)12)8(3)7(6)2;10-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h4-5H,1-3H3,(H,11,12);1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t;4-,6-,7-,9+/m.1/s1
InChIKeyZGDMOLQHMWKBIA-MXAUQKCRSA-N
MW426.40 g/mol
LogP-0.46
Rot. Bonds3

About 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid

1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid (PubChem CID 70001161) has the molecular formula C19H23FN2O8 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid
PubChem CID70001161
Molecular FormulaC19H23FN2O8
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1C.O=c1ccn([C@]2(F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H12O2.C9H11FN2O6/c1-6-4-5-9(10(11)12)8(3)7(6)2;10-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h4-5H,1-3H3,(H,11,12);1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t;4-,6-,7-,9+/m.1/s1
InChIKeyZGDMOLQHMWKBIA-MXAUQKCRSA-N
XLogP-0.46
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673
1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
CID 163212134
CID 163212134
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
1-[(2R,3R,4S,5R)-2-[(E)-2-bromoethenyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87294407

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid?
The IUPAC name of 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid (CID 70001161) is 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid?
The canonical SMILES for 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid is Cc1ccc(C(=O)O)c(C)c1C.O=c1ccn([C@]2(F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid?
The InChIKey is ZGDMOLQHMWKBIA-MXAUQKCRSA-N. The full InChI is InChI=1S/C10H12O2.C9H11FN2O6/c1-6-4-5-9(10(11)12)8(3)7(6)2;10-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h4-5H,1-3H3,(H,11,12);1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t;4-,6-,7-,9+/m.1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid?
1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid has a molecular weight of 426.40 g/mol, XLogP of -0.46, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4-trimethylbenzoic acid is sourced from PubChem (CID 70001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).