butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C28H37N4O9P — CID 161183176

About butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161183176) has the molecular formula C28H37N4O9P and a molecular weight of 604.60 g/mol. Its IUPAC name is butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161183176
• Molecular Formula: C28H37N4O9P
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.23
• IUPAC Name: butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CCCCOC(=O)[C@H](C)CP(=O)(OCC1OC(n2cnc3c(OC)nc(C)nc32)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C28H37N4O9P/c1-5-6-13-37-26(34)18(2)16-42(35,41-20-10-8-7-9-11-20)39-15-21-23(33)28(12-14-38-28)27(40-21)32-17-29-22-24(32)30-19(3)31-25(22)36-4/h7-11,17-18,21,23,27,33H,5-6,12-16H2,1-4H3/t18-,21?,23-,27?,28-,42?/m1/s1
• InChIKey: DGWDWPTYQGTNTC-RWFAKREZSA-N
• XLogP: 3.83
• TPSA: 153.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 161183176) is butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CCCCOC(=O)[C@H](C)CP(=O)(OCC1OC(n2cnc3c(OC)nc(C)nc32)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is DGWDWPTYQGTNTC-RWFAKREZSA-N. The full InChI is InChI=1S/C28H37N4O9P/c1-5-6-13-37-26(34)18(2)16-42(35,41-20-10-8-7-9-11-20)39-15-21-23(33)28(12-14-38-28)27(40-21)32-17-29-22-24(32)30-19(3)31-25(22)36-4/h7-11,17-18,21,23,27,33H,5-6,12-16H2,1-4H3/t18-,21?,23-,27?,28-,42?/m1/s1.

What are the key properties of butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 604.60 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161183176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).