(6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C13H17N3O6 — CID 178137599

About (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178137599) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 178137599
• Molecular Formula: C13H17N3O6
• Molecular Weight: 311.29 g/mol
• Exact Mass: 311.11
• IUPAC Name: (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2O
• InChI: InChI=1S/C13H17N3O6/c1-13(2,3)22-12(21)15-6-5-14-9-8(17)4-7(11(19)20)16(9)10(6)18/h5,7-8,17H,4H2,1-3H3,(H,15,21)(H,19,20)/t7-,8?/m0/s1
• InChIKey: HAZFMGJUAVRDHW-JAMMHHFISA-N
• XLogP: 0.65
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.29
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The IUPAC name of (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178137599) is (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

What is the SMILES notation for (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The canonical SMILES for (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2O.

What is the InChIKey of (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The InChIKey is HAZFMGJUAVRDHW-JAMMHHFISA-N. The full InChI is InChI=1S/C13H17N3O6/c1-13(2,3)22-12(21)15-6-5-14-9-8(17)4-7(11(19)20)16(9)10(6)18/h5,7-8,17H,4H2,1-3H3,(H,15,21)(H,19,20)/t7-,8?/m0/s1.

What are the key properties of (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

(6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178137599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).