(6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C9H13N3O3 — CID 178138909

About (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138909) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 178138909
• Molecular Formula: C9H13N3O3
• Molecular Weight: 211.22 g/mol
• Exact Mass: 211.10
• IUPAC Name: (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC1C[C@@H](C(=O)O)N2C(=O)C(N)=CNC12
• InChI: InChI=1S/C9H13N3O3/c1-4-2-6(9(14)15)12-7(4)11-3-5(10)8(12)13/h3-4,6-7,11H,2,10H2,1H3,(H,14,15)/t4?,6-,7?/m0/s1
• InChIKey: HGUHAWZSFPGZPU-FSTBSXBUSA-N
• XLogP: -0.96
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.22
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The IUPAC name of (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138909) is (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

What is the SMILES notation for (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The canonical SMILES for (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC1C[C@@H](C(=O)O)N2C(=O)C(N)=CNC12.

What is the InChIKey of (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The InChIKey is HGUHAWZSFPGZPU-FSTBSXBUSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-4-2-6(9(14)15)12-7(4)11-3-5(10)8(12)13/h3-4,6-7,11H,2,10H2,1H3,(H,14,15)/t4?,6-,7?/m0/s1.

What are the key properties of (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

(6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-amino-8-methyl-4-oxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178138909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).