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

C28H31ClN3O8P — CID 58227023

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

benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate (PubChem CID 58227023) has the molecular formula C28H31ClN3O8P and a molecular weight of 604.00 g/mol. Its IUPAC name is benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
• PubChem CID: 58227023
• Molecular Formula: C28H31ClN3O8P
• Molecular Weight: 604.00 g/mol
• Exact Mass: 603.15
• IUPAC Name: benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
• SMILES: C[C@H](CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H31ClN3O8P/c1-18(25(34)37-15-19-5-3-2-4-6-19)17-41(36,40-21-9-7-20(29)8-10-21)38-16-22-24(33)28(12-13-28)26(39-22)32-14-11-23(30)31-27(32)35/h2-11,14,18,22,24,26,33H,12-13,15-17H2,1H3,(H2,30,31,35)/t18-,22-,24-,26-,41?/m1/s1
• InChIKey: SZRDMENVOHZJCL-BWQYSLHLSA-N
• XLogP: 4.19
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.00
LogP ≤ 5	4.19
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 benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate?

The IUPAC name of benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate (CID 58227023) is benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate.

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

The canonical SMILES for benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate is C[C@H](CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is SZRDMENVOHZJCL-BWQYSLHLSA-N. The full InChI is InChI=1S/C28H31ClN3O8P/c1-18(25(34)37-15-19-5-3-2-4-6-19)17-41(36,40-21-9-7-20(29)8-10-21)38-16-22-24(33)28(12-13-28)26(39-22)32-14-11-23(30)31-27(32)35/h2-11,14,18,22,24,26,33H,12-13,15-17H2,1H3,(H2,30,31,35)/t18-,22-,24-,26-,41?/m1/s1.

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

benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate has a molecular weight of 604.00 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 58227023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).