2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

C14H19N3O6 — CID 91785162

IUPAC2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H19N3O6/c1-8-15-5-9(14(21)16-8)4-12(18)17-10-6-22-3-2-11(10)23-7-13(19)20/h5,10-11H,2-4,6-7H2,1H3,(H,17,18)(H,19,20)(H,15,16,21)/t10-,11+/m1/s1
InChIKeyJWXXFUPODNYNGL-MNOVXSKESA-N
MW325.32 g/mol
LogP-1.00
Rot. Bonds6

About 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (PubChem CID 91785162) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
PubChem CID91785162
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H19N3O6/c1-8-15-5-9(14(21)16-8)4-12(18)17-10-6-22-3-2-11(10)23-7-13(19)20/h5,10-11H,2-4,6-7H2,1H3,(H,17,18)(H,19,20)(H,15,16,21)/t10-,11+/m1/s1
InChIKeyJWXXFUPODNYNGL-MNOVXSKESA-N
XLogP-1.00
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (CID 91785162) is 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is Cc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The InChIKey is JWXXFUPODNYNGL-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19N3O6/c1-8-15-5-9(14(21)16-8)4-12(18)17-10-6-22-3-2-11(10)23-7-13(19)20/h5,10-11H,2-4,6-7H2,1H3,(H,17,18)(H,19,20)(H,15,16,21)/t10-,11+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid has a molecular weight of 325.32 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91785162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).