(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile

C12H15N3O4 — CID 122472827

IUPAC(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
SMILESCC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C
InChIInChI=1S/C12H15N3O4/c1-3-8-7(2)10(17)12(6-13,19-8)15-5-4-9(16)14-11(15)18/h4-5,7-8,10,17H,3H2,1-2H3,(H,14,16,18)/t7-,8-,10-,12-/m1/s1
InChIKeyFRRXJZDZBAHVED-FWSPBBIJSA-N
MW265.27 g/mol
LogP-0.48
Rot. Bonds2

About (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile (PubChem CID 122472827) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
PubChem CID122472827
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
SMILESCC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C
InChIInChI=1S/C12H15N3O4/c1-3-8-7(2)10(17)12(6-13,19-8)15-5-4-9(16)14-11(15)18/h4-5,7-8,10,17H,3H2,1-2H3,(H,14,16,18)/t7-,8-,10-,12-/m1/s1
InChIKeyFRRXJZDZBAHVED-FWSPBBIJSA-N
XLogP-0.48
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
CID 70907690
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 10568534
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164882068
[(2R,3R,4S,5S)-2-cyano-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 134252729
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
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
methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
CID 141447178

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile (CID 122472827) is (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile is CC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile?
The InChIKey is FRRXJZDZBAHVED-FWSPBBIJSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-8-7(2)10(17)12(6-13,19-8)15-5-4-9(16)14-11(15)18/h4-5,7-8,10,17H,3H2,1-2H3,(H,14,16,18)/t7-,8-,10-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile has a molecular weight of 265.27 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile is sourced from PubChem (CID 122472827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).