(2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H14N4O6S — CID 54533681

About (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54533681) has the molecular formula C13H14N4O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54533681
• Molecular Formula: C13H14N4O6S
• Molecular Weight: 354.34 g/mol
• Exact Mass: 354.06
• IUPAC Name: (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)c3c[nH]c(=O)[nH]c3=O)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C13H14N4O6S/c1-13(2)6(11(21)22)17-9(20)5(10(17)24-13)15-7(18)4-3-14-12(23)16-8(4)19/h3,5-6,10H,1-2H3,(H,15,18)(H,21,22)(H2,14,16,19,23)/t5-,6+,10-/m1/s1
• InChIKey: YYHRUYNIHMASLD-GOZTUDAPSA-N
• XLogP: -1.69
• TPSA: 152.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.34
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54533681) is (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)c3c[nH]c(=O)[nH]c3=O)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is YYHRUYNIHMASLD-GOZTUDAPSA-N. The full InChI is InChI=1S/C13H14N4O6S/c1-13(2)6(11(21)22)17-9(20)5(10(17)24-13)15-7(18)4-3-14-12(23)16-8(4)19/h3,5-6,10H,1-2H3,(H,15,18)(H,21,22)(H2,14,16,19,23)/t5-,6+,10-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 354.34 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).