methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate

C30H43N7O6 — CID 24959508

About methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate

methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate (PubChem CID 24959508) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate
• PubChem CID: 24959508
• Molecular Formula: C30H43N7O6
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.33
• IUPAC Name: methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(C3[C@H](C)O[C@H](C)CN3C(CCC)C(=O)NCc3ccc(CC(=O)OC)cc3)c2n1
• InChI: InChI=1S/C30H43N7O6/c1-6-8-14-42-29-34-25(31)24-26(35-29)37(30(40)33-24)28-19(4)43-18(3)17-36(28)22(9-7-2)27(39)32-16-21-12-10-20(11-13-21)15-23(38)41-5/h10-13,18-19,22,28H,6-9,14-17H2,1-5H3,(H,32,39)(H,33,40)(H2,31,34,35)/t18-,19+,22?,28?/m1/s1
• InChIKey: ASJGHVIXNLULTF-RQUJPQGZSA-N
• XLogP: 2.69
• TPSA: 166.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate (CID 24959508) is methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3[C@H](C)O[C@H](C)CN3C(CCC)C(=O)NCc3ccc(CC(=O)OC)cc3)c2n1.

What is the InChIKey of methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate?

The InChIKey is ASJGHVIXNLULTF-RQUJPQGZSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-6-8-14-42-29-34-25(31)24-26(35-29)37(30(40)33-24)28-19(4)43-18(3)17-36(28)22(9-7-2)27(39)32-16-21-12-10-20(11-13-21)15-23(38)41-5/h10-13,18-19,22,28H,6-9,14-17H2,1-5H3,(H,32,39)(H,33,40)(H2,31,34,35)/t18-,19+,22?,28?/m1/s1.

What are the key properties of methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate?

methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate has a molecular weight of 597.72 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[(2S,6R)-3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2,6-dimethylmorpholin-4-yl]pentanoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 24959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).