butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H34N3O9P — CID 58436901

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

butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 58436901) has the molecular formula C28H34N3O9P and a molecular weight of 587.57 g/mol. Its IUPAC name is butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 58436901
• Molecular Formula: C28H34N3O9P
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.20
• IUPAC Name: butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C28H34N3O9P/c1-3-4-16-37-25(34)18(2)30-41(36,40-21-11-7-9-19-8-5-6-10-20(19)21)38-17-22-24(33)28(13-14-28)26(39-22)31-15-12-23(32)29-27(31)35/h5-12,15,18,22,24,26,33H,3-4,13-14,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,22+,24+,26+,41?/m0/s1
• InChIKey: IICIAPTXBUZJHH-SSWYKDQZSA-N
• XLogP: 3.25
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 58436901) is butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1cccc2ccccc12.

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

The InChIKey is IICIAPTXBUZJHH-SSWYKDQZSA-N. The full InChI is InChI=1S/C28H34N3O9P/c1-3-4-16-37-25(34)18(2)30-41(36,40-21-11-7-9-19-8-5-6-10-20(19)21)38-17-22-24(33)28(13-14-28)26(39-22)31-15-12-23(32)29-27(31)35/h5-12,15,18,22,24,26,33H,3-4,13-14,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,22+,24+,26+,41?/m0/s1.

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

butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 587.57 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 58436901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).