2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid

C52H64N12O15 — CID 160752178

About 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid

2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid (PubChem CID 160752178) has the molecular formula C52H64N12O15 and a molecular weight of 1097.15 g/mol. Its IUPAC name is 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
• PubChem CID: 160752178
• Molecular Formula: C52H64N12O15
• Molecular Weight: 1097.15 g/mol
• Exact Mass: 1096.46
• IUPAC Name: 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21.CC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21
• InChI: InChI=1S/C26H32N6O8.C26H32N6O7/c1-26(2,3)40-20(36)11-7-8-12-31(14-19(34)35)18(33)13-32-16-27-21-22(32)28-24(29-23(21)37)30-25(38)39-15-17-9-5-4-6-10-17;1-26(2,3)39-21(36)11-7-8-12-31(14-20(34)35)19(33)13-32-17-29-22-23(27-16-28-24(22)32)30-25(37)38-15-18-9-5-4-6-10-18/h4-6,9-10,16H,7-8,11-15H2,1-3H3,(H,34,35)(H2,28,29,30,37,38);4-6,9-10,16-17H,7-8,11-15H2,1-3H3,(H,34,35)(H,27,28,30,37)
• InChIKey: RWYWMMMCTXUOFG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 351.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid (CID 160752178) is 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid is CC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21.CC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21.

What is the InChIKey of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?

The InChIKey is RWYWMMMCTXUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O8.C26H32N6O7/c1-26(2,3)40-20(36)11-7-8-12-31(14-19(34)35)18(33)13-32-16-27-21-22(32)28-24(29-23(21)37)30-25(38)39-15-17-9-5-4-6-10-17;1-26(2,3)39-21(36)11-7-8-12-31(14-20(34)35)19(33)13-32-17-29-22-23(27-16-28-24(22)32)30-25(37)38-15-18-9-5-4-6-10-18/h4-6,9-10,16H,7-8,11-15H2,1-3H3,(H,34,35)(H2,28,29,30,37,38);4-6,9-10,16-17H,7-8,11-15H2,1-3H3,(H,34,35)(H,27,28,30,37).

What are the key properties of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?

2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 1097.15 g/mol, XLogP of 5.29, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 160752178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).