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

C18H27N2O9P — CID 160729306

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

propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 160729306) has the molecular formula C18H27N2O9P and a molecular weight of 446.39 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• PubChem CID: 160729306
• Molecular Formula: C18H27N2O9P
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.15
• IUPAC Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1
• InChI: InChI=1S/C18H27N2O9P/c1-11(2)27-15(23)5-4-8-25-30(24)26-10-13-16(29-30)18(3,19)17(28-13)20-7-6-12(21)9-14(20)22/h6-7,11,13,16-17H,4-5,8-10,19H2,1-3H3/t13-,16-,17-,18-,30+/m1/s1
• InChIKey: OOCCALNHGILIRA-VYNRQPRYSA-N
• XLogP: 1.02
• TPSA: 143.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 160729306) is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.

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

The InChIKey is OOCCALNHGILIRA-VYNRQPRYSA-N. The full InChI is InChI=1S/C18H27N2O9P/c1-11(2)27-15(23)5-4-8-25-30(24)26-10-13-16(29-30)18(3,19)17(28-13)20-7-6-12(21)9-14(20)22/h6-7,11,13,16-17H,4-5,8-10,19H2,1-3H3/t13-,16-,17-,18-,30+/m1/s1.

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

propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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 446.39 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-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 160729306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).