benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate

C38H43N9O13 — CID 136610371

About benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate

benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate (PubChem CID 136610371) has the molecular formula C38H43N9O13 and a molecular weight of 833.81 g/mol. Its IUPAC name is benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate
• PubChem CID: 136610371
• Molecular Formula: C38H43N9O13
• Molecular Weight: 833.81 g/mol
• Exact Mass: 833.30
• IUPAC Name: benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2CC(OC(=O)NCC(=O)NCC(=O)OCc3ccccc3)C(COC(=O)NCC(=O)NCC(=O)OCc3ccccc3)O2)c(=O)[nH]1
• InChI: InChI=1S/C38H43N9O13/c1-22(2)34(52)45-36-44-33-32(35(53)46-36)43-21-47(33)29-13-25(60-38(55)42-15-28(49)40-17-31(51)57-19-24-11-7-4-8-12-24)26(59-29)20-58-37(54)41-14-27(48)39-16-30(50)56-18-23-9-5-3-6-10-23/h3-12,21-22,25-26,29H,13-20H2,1-2H3,(H,39,48)(H,40,49)(H,41,54)(H,42,55)(H2,44,45,46,52,53)
• InChIKey: XIOWYSUDCIRJFD-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 289.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.81
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate?

The IUPAC name of benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate (CID 136610371) is benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate?

The canonical SMILES for benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate is CC(C)C(=O)Nc1nc2c(ncn2C2CC(OC(=O)NCC(=O)NCC(=O)OCc3ccccc3)C(COC(=O)NCC(=O)NCC(=O)OCc3ccccc3)O2)c(=O)[nH]1.

What is the InChIKey of benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate?

The InChIKey is XIOWYSUDCIRJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O13/c1-22(2)34(52)45-36-44-33-32(35(53)46-36)43-21-47(33)29-13-25(60-38(55)42-15-28(49)40-17-31(51)57-19-24-11-7-4-8-12-24)26(59-29)20-58-37(54)41-14-27(48)39-16-30(50)56-18-23-9-5-3-6-10-23/h3-12,21-22,25-26,29H,13-20H2,1-2H3,(H,39,48)(H,40,49)(H,41,54)(H,42,55)(H2,44,45,46,52,53).

What are the key properties of benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate?

benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate has a molecular weight of 833.81 g/mol, XLogP of 0.54, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate is sourced from PubChem (CID 136610371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).