propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C18H24N3O9P — CID 139366271

About propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 139366271) has the molecular formula C18H24N3O9P and a molecular weight of 457.38 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• PubChem CID: 139366271
• Molecular Formula: C18H24N3O9P
• Molecular Weight: 457.38 g/mol
• Exact Mass: 457.13
• IUPAC Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• SMILES: CC(C)OC(=O)CCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(C#N)[C@@H]2O1
• InChI: InChI=1S/C18H24N3O9P/c1-11(2)28-14(23)5-4-8-26-31(25)27-9-12-15(30-31)18(3,10-19)16(29-12)21-7-6-13(22)20-17(21)24/h6-7,11-12,15-16H,4-5,8-9H2,1-3H3,(H,20,22,24)/t12-,15-,16-,18-,31-/m1/s1
• InChIKey: WFJCQDWIUDPOQP-KNQRNFGFSA-N
• XLogP: 1.24
• TPSA: 158.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.38
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
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 propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The IUPAC name of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 139366271) is propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is CC(C)OC(=O)CCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(C#N)[C@@H]2O1.

What is the InChIKey of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The InChIKey is WFJCQDWIUDPOQP-KNQRNFGFSA-N. The full InChI is InChI=1S/C18H24N3O9P/c1-11(2)28-14(23)5-4-8-26-31(25)27-9-12-15(30-31)18(3,10-19)16(29-12)21-7-6-13(22)20-17(21)24/h6-7,11-12,15-16H,4-5,8-9H2,1-3H3,(H,20,22,24)/t12-,15-,16-,18-,31-/m1/s1.

What are the key properties of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 457.38 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 139366271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).