3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile

C14H18N3O8PS — CID 123776110

About 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile

3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile (PubChem CID 123776110) has the molecular formula C14H18N3O8PS and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile
• PubChem CID: 123776110
• Molecular Formula: C14H18N3O8PS
• Molecular Weight: 419.35 g/mol
• Exact Mass: 419.06
• IUPAC Name: 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile
• SMILES: COC1C(n2ccc(=O)[nH]c2=O)OC2(COP(=S)(OCCC#N)OC2)C1O
• InChI: InChI=1S/C14H18N3O8PS/c1-21-10-11(19)14(7-23-26(27,24-8-14)22-6-2-4-15)25-12(10)17-5-3-9(18)16-13(17)20/h3,5,10-12,19H,2,6-8H2,1H3,(H,16,18,20)
• InChIKey: JINRMGQQEHGKNN-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 145.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.35
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile?

The IUPAC name of 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile (CID 123776110) is 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile.

What is the SMILES notation for 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile?

The canonical SMILES for 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile is COC1C(n2ccc(=O)[nH]c2=O)OC2(COP(=S)(OCCC#N)OC2)C1O.

What is the InChIKey of 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile?

The InChIKey is JINRMGQQEHGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3O8PS/c1-21-10-11(19)14(7-23-26(27,24-8-14)22-6-2-4-15)25-12(10)17-5-3-9(18)16-13(17)20/h3,5,10-12,19H,2,6-8H2,1H3,(H,16,18,20).

What are the key properties of 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile?

3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile has a molecular weight of 419.35 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile is sourced from PubChem (CID 123776110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).