(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid

C14H19N3O5 — CID 58196153

IUPAC(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](C)[C@@H]2C)c(=O)n1
InChIInChI=1S/C14H19N3O5/c1-4-10(18)15-9-5-6-17(14(21)16-9)12-8(3)7(2)11(22-12)13(19)20/h5-8,11-12H,4H2,1-3H3,(H,19,20)(H,15,16,18,21)/t7-,8-,11-,12+/m0/s1
InChIKeyANISQUGIZMZMMJ-RJVLYZLMSA-N
MW309.32 g/mol
LogP0.85
Rot. Bonds4

About (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid

(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid (PubChem CID 58196153) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid
PubChem CID58196153
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](C)[C@@H]2C)c(=O)n1
InChIInChI=1S/C14H19N3O5/c1-4-10(18)15-9-5-6-17(14(21)16-9)12-8(3)7(2)11(22-12)13(19)20/h5-8,11-12H,4H2,1-3H3,(H,19,20)(H,15,16,18,21)/t7-,8-,11-,12+/m0/s1
InChIKeyANISQUGIZMZMMJ-RJVLYZLMSA-N
XLogP0.85
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid (CID 58196153) is (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid is CCC(=O)Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](C)[C@@H]2C)c(=O)n1.
What is the InChIKey of (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid?
The InChIKey is ANISQUGIZMZMMJ-RJVLYZLMSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-4-10(18)15-9-5-6-17(14(21)16-9)12-8(3)7(2)11(22-12)13(19)20/h5-8,11-12H,4H2,1-3H3,(H,19,20)(H,15,16,18,21)/t7-,8-,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 58196153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).