methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate

C26H34N6O6 — CID 142470471

About methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate

methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate (PubChem CID 142470471) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate
• PubChem CID: 142470471
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)NCC(CCn1cnc2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)ncnc21)OC
• InChI: InChI=1S/C26H34N6O6/c1-26(2,3)38-25(35)32(15-18-9-7-6-8-10-18)24-22-23(28-16-29-24)31(17-30-22)12-11-19(36-4)14-27-20(33)13-21(34)37-5/h6-10,16-17,19H,11-15H2,1-5H3,(H,27,33)
• InChIKey: XCMMALRKWIFGSS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate?

The IUPAC name of methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate (CID 142470471) is methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate?

The canonical SMILES for methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate is COC(=O)CC(=O)NCC(CCn1cnc2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)ncnc21)OC.

What is the InChIKey of methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate?

The InChIKey is XCMMALRKWIFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-26(2,3)38-25(35)32(15-18-9-7-6-8-10-18)24-22-23(28-16-29-24)31(17-30-22)12-11-19(36-4)14-27-20(33)13-21(34)37-5/h6-10,16-17,19H,11-15H2,1-5H3,(H,27,33).

What are the key properties of methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate?

methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate has a molecular weight of 526.59 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate is sourced from PubChem (CID 142470471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).