ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate

C24H29ClN3O9P — CID 46239409

About ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate

ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 46239409) has the molecular formula C24H29ClN3O9P and a molecular weight of 569.94 g/mol. Its IUPAC name is ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 46239409
• Molecular Formula: C24H29ClN3O9P
• Molecular Weight: 569.94 g/mol
• Exact Mass: 569.13
• IUPAC Name: ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: CCOC(=O)C1(NP(=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C3(CC3)[C@@H]2O)Oc2ccc(Cl)cc2)CCC1
• InChI: InChI=1S/C24H29ClN3O9P/c1-2-34-21(31)24(9-3-10-24)27-38(33,37-16-6-4-15(25)5-7-16)35-14-17-19(30)23(11-12-23)20(36-17)28-13-8-18(29)26-22(28)32/h4-8,13,17,19-20,30H,2-3,9-12,14H2,1H3,(H,27,33)(H,26,29,32)/t17-,19-,20-,38?/m1/s1
• InChIKey: RGAYJPJOITVHHQ-KGBQDMFSSA-N
• XLogP: 2.51
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.94
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?

The IUPAC name of ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate (CID 46239409) is ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1(NP(=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C3(CC3)[C@@H]2O)Oc2ccc(Cl)cc2)CCC1.

What is the InChIKey of ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?

The InChIKey is RGAYJPJOITVHHQ-KGBQDMFSSA-N. The full InChI is InChI=1S/C24H29ClN3O9P/c1-2-34-21(31)24(9-3-10-24)27-38(33,37-16-6-4-15(25)5-7-16)35-14-17-19(30)23(11-12-23)20(36-17)28-13-8-18(29)26-22(28)32/h4-8,13,17,19-20,30H,2-3,9-12,14H2,1H3,(H,27,33)(H,26,29,32)/t17-,19-,20-,38?/m1/s1.

What are the key properties of ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?

ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 569.94 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 46239409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).