propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate

C19H27N4O9P — CID 160755660

About propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate

propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate (PubChem CID 160755660) has the molecular formula C19H27N4O9P and a molecular weight of 486.42 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate
• PubChem CID: 160755660
• Molecular Formula: C19H27N4O9P
• Molecular Weight: 486.42 g/mol
• Exact Mass: 486.15
• IUPAC Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate
• SMILES: CC(C)OC(=O)C(C)CCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
• InChI: InChI=1S/C19H27N4O9P/c1-11(2)30-17(26)12(3)6-8-28-33(27)29-10-14-16(32-33)19(4,21-22-20)18(31-14)23-7-5-13(24)9-15(23)25/h5,7,11-12,14,16,18H,6,8-10H2,1-4H3/t12?,14-,16-,18-,19-,33-/m1/s1
• InChIKey: QEFRQISEAYAGRT-PPXMMJNKSA-N
• XLogP: 2.61
• TPSA: 166.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-azido-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]-2-methylbutanoate?

The IUPAC name of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate (CID 160755660) is propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate.

What is the SMILES notation for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate?

The canonical SMILES for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate is CC(C)OC(=O)C(C)CCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1.

What is the InChIKey of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate?

The InChIKey is QEFRQISEAYAGRT-PPXMMJNKSA-N. The full InChI is InChI=1S/C19H27N4O9P/c1-11(2)30-17(26)12(3)6-8-28-33(27)29-10-14-16(32-33)19(4,21-22-20)18(31-14)23-7-5-13(24)9-15(23)25/h5,7,11-12,14,16,18H,6,8-10H2,1-4H3/t12?,14-,16-,18-,19-,33-/m1/s1.

What are the key properties of propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate?

propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate has a molecular weight of 486.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-azido-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]-2-methylbutanoate is sourced from PubChem (CID 160755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).