1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione

C20H31F3N2O7 — CID 67708641

IUPAC1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCO[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H31F3N2O7/c1-2-3-4-5-6-7-8-9-12-31-20(25-11-10-15(27)24-17(25)29)18(30,19(21,22)23)16(28)14(13-26)32-20/h10-11,14,16,26,28,30H,2-9,12-13H2,1H3,(H,24,27,29)/t14-,16-,18+,20-/m1/s1
InChIKeyPSDJDUHUDKIPOO-GNUPYSACSA-N
MW468.47 g/mol
LogP1.35
Rot. Bonds12

About 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67708641) has the molecular formula C20H31F3N2O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID67708641
Molecular FormulaC20H31F3N2O7
Molecular Weight468.47 g/mol
Exact Mass468.21
IUPAC Name1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCO[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H31F3N2O7/c1-2-3-4-5-6-7-8-9-12-31-20(25-11-10-15(27)24-17(25)29)18(30,19(21,22)23)16(28)14(13-26)32-20/h10-11,14,16,26,28,30H,2-9,12-13H2,1H3,(H,24,27,29)/t14-,16-,18+,20-/m1/s1
InChIKeyPSDJDUHUDKIPOO-GNUPYSACSA-N
XLogP1.35
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hexanoate
CID 155408771
1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione
CID 154452202
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 159073660

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 67708641) is 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCCCCO[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PSDJDUHUDKIPOO-GNUPYSACSA-N. The full InChI is InChI=1S/C20H31F3N2O7/c1-2-3-4-5-6-7-8-9-12-31-20(25-11-10-15(27)24-17(25)29)18(30,19(21,22)23)16(28)14(13-26)32-20/h10-11,14,16,26,28,30H,2-9,12-13H2,1H3,(H,24,27,29)/t14-,16-,18+,20-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 468.47 g/mol, XLogP of 1.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67708641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).