(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H23N4O3+ — CID 7144064

About (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144064) has the molecular formula C21H23N4O3+ and a molecular weight of 379.44 g/mol. Its IUPAC name is (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7144064
• Molecular Formula: C21H23N4O3+
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.18
• IUPAC Name: (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1
• InChI: InChI=1S/C21H22N4O3/c26-12-18-2-1-17(28-18)11-24-8-14-5-15(10-24)20-4-3-19(21(27)25(20)9-14)16-6-22-13-23-7-16/h1-4,6-7,13-15,26H,5,8-12H2/p+1/t14-,15+/m0/s1
• InChIKey: IUCXEROZOXKRJU-LSDHHAIUSA-O
• XLogP: 0.59
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144064) is (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1.

What is the InChIKey of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is IUCXEROZOXKRJU-LSDHHAIUSA-O. The full InChI is InChI=1S/C21H22N4O3/c26-12-18-2-1-17(28-18)11-24-8-14-5-15(10-24)20-4-3-19(21(27)25(20)9-14)16-6-22-13-23-7-16/h1-4,6-7,13-15,26H,5,8-12H2/p+1/t14-,15+/m0/s1.

What are the key properties of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.44 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).