2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid

C33H51FN2O11 — CID 22838881

IUPAC2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid
SMILESCCCCCCCCC(CC(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)CC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C33H51FN2O11/c1-3-5-7-9-11-13-15-21(30(41)42)17-24(37)27(39)28-33(46,19-26(47-28)36-20-23(34)29(40)35-32(36)45)25(38)18-22(31(43)44)16-14-12-10-8-6-4-2/h20-22,26-28,39,46H,3-19H2,1-2H3,(H,41,42)(H,43,44)(H,35,40,45)/t21?,22?,26-,27?,28-,33-/m1/s1
InChIKeyUUZAFILKPWMMDJ-FVFJMPOSSA-N
MW670.77 g/mol
LogP3.88
Rot. Bonds24

About 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid

2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid (PubChem CID 22838881) has the molecular formula C33H51FN2O11 and a molecular weight of 670.77 g/mol. Its IUPAC name is 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid.

Molecular Properties

Compound Name2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid
PubChem CID22838881
Molecular FormulaC33H51FN2O11
Molecular Weight670.77 g/mol
Exact Mass670.35
IUPAC Name2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid
SMILESCCCCCCCCC(CC(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)CC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C33H51FN2O11/c1-3-5-7-9-11-13-15-21(30(41)42)17-24(37)27(39)28-33(46,19-26(47-28)36-20-23(34)29(40)35-32(36)45)25(38)18-22(31(43)44)16-14-12-10-8-6-4-2/h20-22,26-28,39,46H,3-19H2,1-2H3,(H,41,42)(H,43,44)(H,35,40,45)/t21?,22?,26-,27?,28-,33-/m1/s1
InChIKeyUUZAFILKPWMMDJ-FVFJMPOSSA-N
XLogP3.88
TPSA213.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 155890299
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18634906
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70356786
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
5-fluoro-1-(4-hydroxy-5-pentanoyloxolan-2-yl)pyrimidine-2,4-dione
CID 91248625
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
(2R)-2-[(2R,3R,4S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-heptyl-2-hydroxyacetamide
CID 129449637
5-fluoro-1-(2-hydroxyoctyl)pyrimidine-2,4-dione
CID 11322863
[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
CID 88740084
1-[(4aR,6R,7aS)-2-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 139330975

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid?
The IUPAC name of 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid (CID 22838881) is 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid.
What is the SMILES notation for 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid?
The canonical SMILES for 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid is CCCCCCCCC(CC(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)CC(CCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid?
The InChIKey is UUZAFILKPWMMDJ-FVFJMPOSSA-N. The full InChI is InChI=1S/C33H51FN2O11/c1-3-5-7-9-11-13-15-21(30(41)42)17-24(37)27(39)28-33(46,19-26(47-28)36-20-23(34)29(40)35-32(36)45)25(38)18-22(31(43)44)16-14-12-10-8-6-4-2/h20-22,26-28,39,46H,3-19H2,1-2H3,(H,41,42)(H,43,44)(H,35,40,45)/t21?,22?,26-,27?,28-,33-/m1/s1.
What are the key properties of 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid?
2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid has a molecular weight of 670.77 g/mol, XLogP of 3.88, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid is sourced from PubChem (CID 22838881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).