ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C25H33N7O6 — CID 135535750

About ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 135535750) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• PubChem CID: 135535750
• Molecular Formula: C25H33N7O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.25
• IUPAC Name: ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• SMILES: CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn1cnc2c(=O)[nH]c(NCc3ccccc3)nc21
• InChI: InChI=1S/C25H33N7O6/c1-5-37-19(34)15-31(12-11-26-24(36)38-25(2,3)4)18(33)14-32-16-28-20-21(32)29-23(30-22(20)35)27-13-17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3,(H,26,36)(H2,27,29,30,35)
• InChIKey: ONCCDEWINYISTG-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 160.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 135535750) is ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn1cnc2c(=O)[nH]c(NCc3ccccc3)nc21.

What is the InChIKey of ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The InChIKey is ONCCDEWINYISTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-5-37-19(34)15-31(12-11-26-24(36)38-25(2,3)4)18(33)14-32-16-28-20-21(32)29-23(30-22(20)35)27-13-17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3,(H,26,36)(H2,27,29,30,35).

What are the key properties of ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 527.58 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 135535750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).