2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate

C57H79IN8O16 — CID 175867220

About 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate

2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate (PubChem CID 175867220) has the molecular formula C57H79IN8O16 and a molecular weight of 1259.20 g/mol. Its IUPAC name is 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate.

Molecular Properties

• Compound Name: 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate
• PubChem CID: 175867220
• Molecular Formula: C57H79IN8O16
• Molecular Weight: 1259.20 g/mol
• Exact Mass: 1258.47
• IUPAC Name: 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)N(CCCOCCOCCOC(C)(C)CNC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)OCCI)c2n1
• InChI: InChI=1S/C57H79IN8O16/c1-53(2,3)79-49(70)65(50(71)80-54(4,5)6)46-44-45(61-47(62-46)66(51(72)81-55(7,8)9)52(73)82-56(10,11)12)64(36-60-44)32-42(67)63(33-43(68)76-27-24-58)25-19-26-74-28-29-75-30-31-78-57(13,14)35-59-48(69)77-34-41-39-22-17-15-20-37(39)38-21-16-18-23-40(38)41/h15-18,20-23,36,41H,19,24-35H2,1-14H3,(H,59,69)
• InChIKey: XOVNLVXCAFNRNT-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 267.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.20
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate?

The IUPAC name of 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate (CID 175867220) is 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate.

What is the SMILES notation for 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate?

The canonical SMILES for 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)N(CCCOCCOCCOC(C)(C)CNC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)OCCI)c2n1.

What is the InChIKey of 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate?

The InChIKey is XOVNLVXCAFNRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79IN8O16/c1-53(2,3)79-49(70)65(50(71)80-54(4,5)6)46-44-45(61-47(62-46)66(51(72)81-55(7,8)9)52(73)82-56(10,11)12)64(36-60-44)32-42(67)63(33-43(68)76-27-24-58)25-19-26-74-28-29-75-30-31-78-57(13,14)35-59-48(69)77-34-41-39-22-17-15-20-37(39)38-21-16-18-23-40(38)41/h15-18,20-23,36,41H,19,24-35H2,1-14H3,(H,59,69).

What are the key properties of 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate?

2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate has a molecular weight of 1259.20 g/mol, XLogP of 9.74, 23 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate is sourced from PubChem (CID 175867220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).