2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile

C23H20N6O5S — CID 53486728

About 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 53486728) has the molecular formula C23H20N6O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile
• PubChem CID: 53486728
• Molecular Formula: C23H20N6O5S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.12
• IUPAC Name: 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile
• SMILES: Cc1ccc(Sc2nc(N)c(C#N)c(-c3cn([C@H]4CC(O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2C#N)cc1
• InChI: InChI=1S/C23H20N6O5S/c1-11-2-4-12(5-3-11)35-22-14(8-25)19(13(7-24)20(26)27-22)15-9-29(23(33)28-21(15)32)18-6-16(31)17(10-30)34-18/h2-5,9,16-18,30-31H,6,10H2,1H3,(H2,26,27)(H,28,32,33)/t16?,17-,18-/m1/s1
• InChIKey: MKDIRGHXCCHQSV-UKKPGEIXSA-N
• XLogP: 1.02
• TPSA: 191.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile (CID 53486728) is 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile is Cc1ccc(Sc2nc(N)c(C#N)c(-c3cn([C@H]4CC(O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2C#N)cc1.

What is the InChIKey of 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile?

The InChIKey is MKDIRGHXCCHQSV-UKKPGEIXSA-N. The full InChI is InChI=1S/C23H20N6O5S/c1-11-2-4-12(5-3-11)35-22-14(8-25)19(13(7-24)20(26)27-22)15-9-29(23(33)28-21(15)32)18-6-16(31)17(10-30)34-18/h2-5,9,16-18,30-31H,6,10H2,1H3,(H2,26,27)(H,28,32,33)/t16?,17-,18-/m1/s1.

What are the key properties of 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile?

2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 492.52 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 53486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).