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

C14H19N3O7 — CID 91790840

IUPAC2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCn1c(=O)[nH]cc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1=O
InChIInChI=1S/C14H19N3O7/c1-17-13(21)8(5-15-14(17)22)4-11(18)16-9-6-23-3-2-10(9)24-7-12(19)20/h5,9-10H,2-4,6-7H2,1H3,(H,15,22)(H,16,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyPLCGDJBPMKCXQW-ZJUUUORDSA-N
MW341.32 g/mol
LogP-2.01
Rot. Bonds6

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

2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (PubChem CID 91790840) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
PubChem CID91790840
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCn1c(=O)[nH]cc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1=O
InChIInChI=1S/C14H19N3O7/c1-17-13(21)8(5-15-14(17)22)4-11(18)16-9-6-23-3-2-10(9)24-7-12(19)20/h5,9-10H,2-4,6-7H2,1H3,(H,15,22)(H,16,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyPLCGDJBPMKCXQW-ZJUUUORDSA-N
XLogP-2.01
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (CID 91790840) is 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is Cn1c(=O)[nH]cc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1=O.
What is the InChIKey of 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The InChIKey is PLCGDJBPMKCXQW-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19N3O7/c1-17-13(21)8(5-15-14(17)22)4-11(18)16-9-6-23-3-2-10(9)24-7-12(19)20/h5,9-10H,2-4,6-7H2,1H3,(H,15,22)(H,16,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid has a molecular weight of 341.32 g/mol, XLogP of -2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91790840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).