3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C21H21N7O4 — CID 54766576

About 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 54766576) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
• PubChem CID: 54766576
• Molecular Formula: C21H21N7O4
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.17
• IUPAC Name: 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
• SMILES: N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4C[C@H](O)CO)n2c1
• InChI: InChI=1S/C21H21N7O4/c22-7-13-1-2-18-23-8-16(26(18)10-13)19-24-9-17-20(25-19)28(14-3-5-32-6-4-14)21(31)27(17)11-15(30)12-29/h1-2,8-10,14-15,29-30H,3-6,11-12H2/t15-/m0/s1
• InChIKey: FCKNVXBXHSCRPN-HNNXBMFYSA-N
• XLogP: 0.48
• TPSA: 143.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?

The IUPAC name of 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 54766576) is 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

What is the SMILES notation for 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?

The canonical SMILES for 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4C[C@H](O)CO)n2c1.

What is the InChIKey of 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?

The InChIKey is FCKNVXBXHSCRPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O4/c22-7-13-1-2-18-23-8-16(26(18)10-13)19-24-9-17-20(25-19)28(14-3-5-32-6-4-14)21(31)27(17)11-15(30)12-29/h1-2,8-10,14-15,29-30H,3-6,11-12H2/t15-/m0/s1.

What are the key properties of 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?

3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 435.44 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(2S)-2,3-dihydroxypropyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 54766576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).