(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile

C13H17N3O4 — CID 70907690

IUPAC(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
SMILESCC(C)[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C
InChIInChI=1S/C13H17N3O4/c1-7(2)10-8(3)11(18)13(6-14,20-10)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,1-3H3,(H,15,17,19)/t8-,10-,11-,13-/m1/s1
InChIKeyMLWAGGXVISSLID-UORFTKCHSA-N
MW279.30 g/mol
LogP-0.24
Rot. Bonds2

About (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile (PubChem CID 70907690) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
PubChem CID70907690
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
SMILESCC(C)[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C
InChIInChI=1S/C13H17N3O4/c1-7(2)10-8(3)11(18)13(6-14,20-10)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,1-3H3,(H,15,17,19)/t8-,10-,11-,13-/m1/s1
InChIKeyMLWAGGXVISSLID-UORFTKCHSA-N
XLogP-0.24
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
(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
methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
CID 141447178
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 138722029
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
CID 175106454
(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
[(2R,3R,4S,5S)-2-cyano-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 134252729
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-4-hydroxy-2-(1-hydroxyethyl)oxolan-3-yl] dihydrogen phosphate
CID 150802037

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile (CID 70907690) is (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile is CC(C)[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)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile?
The InChIKey is MLWAGGXVISSLID-UORFTKCHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(2)10-8(3)11(18)13(6-14,20-10)16-5-4-9(17)15-12(16)19/h4-5,7-8,10-11,18H,1-3H3,(H,15,17,19)/t8-,10-,11-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of -0.24, 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)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile is sourced from PubChem (CID 70907690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).