3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile

C13H17N3O4S — CID 102602193

About 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile

3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile (PubChem CID 102602193) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile.

Molecular Properties

• Compound Name: 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
• PubChem CID: 102602193
• Molecular Formula: C13H17N3O4S
• Molecular Weight: 311.36 g/mol
• Exact Mass: 311.09
• IUPAC Name: 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1SCCC#N
• InChI: InChI=1S/C13H17N3O4S/c1-8-6-16(11-5-9(18)10(7-17)20-11)13(19)15-12(8)21-4-2-3-14/h6,9-11,17-18H,2,4-5,7H2,1H3/t9-,10+,11+/m0/s1
• InChIKey: NNFUOOPYEYBTCR-HBNTYKKESA-N
• XLogP: 0.20
• TPSA: 108.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.36
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile (CID 102602193) is 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile.

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

The canonical SMILES for 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1SCCC#N.

What is the InChIKey of 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile?

The InChIKey is NNFUOOPYEYBTCR-HBNTYKKESA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8-6-16(11-5-9(18)10(7-17)20-11)13(19)15-12(8)21-4-2-3-14/h6,9-11,17-18H,2,4-5,7H2,1H3/t9-,10+,11+/m0/s1.

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

3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile has a molecular weight of 311.36 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylpropanenitrile is sourced from PubChem (CID 102602193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).