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

C27H29ClN3O9P — CID 46238910

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

benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 46238910) has the molecular formula C27H29ClN3O9P and a molecular weight of 605.97 g/mol. Its IUPAC name is benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 46238910
• Molecular Formula: C27H29ClN3O9P
• Molecular Weight: 605.97 g/mol
• Exact Mass: 605.13
• IUPAC Name: benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C[C@@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29ClN3O9P/c1-17(24(34)37-15-18-5-3-2-4-6-18)30-41(36,40-20-9-7-19(28)8-10-20)38-16-21-23(33)27(12-13-27)25(39-21)31-14-11-22(32)29-26(31)35/h2-11,14,17,21,23,25,33H,12-13,15-16H2,1H3,(H,30,36)(H,29,32,35)/t17-,21-,23-,25-,41?/m1/s1
• InChIKey: PGOXWAIBMVGNNJ-DGXSSDAVSA-N
• XLogP: 3.15
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.97
LogP ≤ 5	3.15
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 benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate (CID 46238910) is benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate is C[C@@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is PGOXWAIBMVGNNJ-DGXSSDAVSA-N. The full InChI is InChI=1S/C27H29ClN3O9P/c1-17(24(34)37-15-18-5-3-2-4-6-18)30-41(36,40-20-9-7-19(28)8-10-20)38-16-21-23(33)27(12-13-27)25(39-21)31-14-11-22(32)29-26(31)35/h2-11,14,17,21,23,25,33H,12-13,15-16H2,1H3,(H,30,36)(H,29,32,35)/t17-,21-,23-,25-,41?/m1/s1.

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

benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 605.97 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 46238910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).