ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate

C17H26N3O9P — CID 153418622

About ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate

ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate (PubChem CID 153418622) has the molecular formula C17H26N3O9P and a molecular weight of 447.38 g/mol. Its IUPAC name is ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate
• PubChem CID: 153418622
• Molecular Formula: C17H26N3O9P
• Molecular Weight: 447.38 g/mol
• Exact Mass: 447.14
• IUPAC Name: ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate
• SMILES: CCOC(=O)CCCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(N)[C@@H]2O1
• InChI: InChI=1S/C17H26N3O9P/c1-3-25-13(22)6-4-5-9-26-30(24)27-10-11-14(29-30)17(2,18)15(28-11)20-8-7-12(21)19-16(20)23/h7-8,11,14-15H,3-6,9-10,18H2,1-2H3,(H,19,21,23)/t11-,14-,15-,17-,30?/m1/s1
• InChIKey: XYBCNEIGXPFRKU-BHTHEEGRSA-N
• XLogP: 0.42
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.38
LogP ≤ 5	0.42
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 ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate?

The IUPAC name of ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate (CID 153418622) is ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate.

What is the SMILES notation for ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate?

The canonical SMILES for ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate is CCOC(=O)CCCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(N)[C@@H]2O1.

What is the InChIKey of ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate?

The InChIKey is XYBCNEIGXPFRKU-BHTHEEGRSA-N. The full InChI is InChI=1S/C17H26N3O9P/c1-3-25-13(22)6-4-5-9-26-30(24)27-10-11-14(29-30)17(2,18)15(28-11)20-8-7-12(21)19-16(20)23/h7-8,11,14-15H,3-6,9-10,18H2,1-2H3,(H,19,21,23)/t11-,14-,15-,17-,30?/m1/s1.

What are the key properties of ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate?

ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate has a molecular weight of 447.38 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-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]pentanoate is sourced from PubChem (CID 153418622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).