methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C22H28N3O8P — CID 58227012

About methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 58227012) has the molecular formula C22H28N3O8P and a molecular weight of 493.45 g/mol. Its IUPAC name is methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 58227012
• Molecular Formula: C22H28N3O8P
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.16
• IUPAC Name: methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H28N3O8P/c1-14(19(27)30-2)13-34(29,33-15-6-4-3-5-7-15)31-12-16-18(26)22(9-10-22)20(32-16)25-11-8-17(23)24-21(25)28/h3-8,11,14,16,18,20,26H,9-10,12-13H2,1-2H3,(H2,23,24,28)/t14-,16-,18-,20-,34?/m1/s1
• InChIKey: KPNTWWBDVHFZTN-OCZOMLBYSA-N
• XLogP: 1.96
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 58227012) is methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is COC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is KPNTWWBDVHFZTN-OCZOMLBYSA-N. The full InChI is InChI=1S/C22H28N3O8P/c1-14(19(27)30-2)13-34(29,33-15-6-4-3-5-7-15)31-12-16-18(26)22(9-10-22)20(32-16)25-11-8-17(23)24-21(25)28/h3-8,11,14,16,18,20,26H,9-10,12-13H2,1-2H3,(H2,23,24,28)/t14-,16-,18-,20-,34?/m1/s1.

What are the key properties of methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 493.45 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 58227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).