methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate

C22H28BrN6O6P — CID 156758297

About methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate

methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate (PubChem CID 156758297) has the molecular formula C22H28BrN6O6P and a molecular weight of 583.38 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate
• PubChem CID: 156758297
• Molecular Formula: C22H28BrN6O6P
• Molecular Weight: 583.38 g/mol
• Exact Mass: 582.10
• IUPAC Name: methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate
• SMILES: COC(=O)[C@H](C)N(C)P(=O)(OCC1CC(n2cnc3c(OC)nc(N)nc32)C1)Oc1ccc(Br)cc1
• InChI: InChI=1S/C22H28BrN6O6P/c1-13(21(30)33-4)28(2)36(31,35-17-7-5-15(23)6-8-17)34-11-14-9-16(10-14)29-12-25-18-19(29)26-22(24)27-20(18)32-3/h5-8,12-14,16H,9-11H2,1-4H3,(H2,24,26,27)/t13-,14?,16?,36?/m0/s1
• InChIKey: WUEZYOXJQXFWRT-JAVFBFTASA-N
• XLogP: 3.83
• TPSA: 143.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.38
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
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)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate?

The IUPAC name of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate (CID 156758297) is methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate is COC(=O)[C@H](C)N(C)P(=O)(OCC1CC(n2cnc3c(OC)nc(N)nc32)C1)Oc1ccc(Br)cc1.

What is the InChIKey of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate?

The InChIKey is WUEZYOXJQXFWRT-JAVFBFTASA-N. The full InChI is InChI=1S/C22H28BrN6O6P/c1-13(21(30)33-4)28(2)36(31,35-17-7-5-15(23)6-8-17)34-11-14-9-16(10-14)29-12-25-18-19(29)26-22(24)27-20(18)32-3/h5-8,12-14,16H,9-11H2,1-4H3,(H2,24,26,27)/t13-,14?,16?,36?/m0/s1.

What are the key properties of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate?

methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate has a molecular weight of 583.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate is sourced from PubChem (CID 156758297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).