5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile

C15H20N4O4 — CID 57276668

About 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile

5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile (PubChem CID 57276668) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile.

Molecular Properties

• Compound Name: 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile
• PubChem CID: 57276668
• Molecular Formula: C15H20N4O4
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.15
• IUPAC Name: 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile
• SMILES: CC(=CCC#N)Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N
• InChI: InChI=1S/C15H20N4O4/c1-9(3-2-4-16)5-10-7-19(15(22)18-14(10)17)13-6-11(21)12(8-20)23-13/h3,7,11-13,20-21H,2,5-6,8H2,1H3,(H2,17,18,22)/t11?,12-,13-/m1/s1
• InChIKey: PCIQLCKSCCBZIE-VFRRUGBOSA-N
• XLogP: -0.13
• TPSA: 134.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile?

The IUPAC name of 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile (CID 57276668) is 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile.

What is the SMILES notation for 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile?

The canonical SMILES for 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile is CC(=CCC#N)Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N.

What is the InChIKey of 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile?

The InChIKey is PCIQLCKSCCBZIE-VFRRUGBOSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9(3-2-4-16)5-10-7-19(15(22)18-14(10)17)13-6-11(21)12(8-20)23-13/h3,7,11-13,20-21H,2,5-6,8H2,1H3,(H2,17,18,22)/t11?,12-,13-/m1/s1.

What are the key properties of 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile?

5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile has a molecular weight of 320.35 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile is sourced from PubChem (CID 57276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).