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

C57H79IN8O16 — CID 175867252

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

2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate (PubChem CID 175867252) 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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
• PubChem CID: 175867252
• 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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
• SMILES: CC(C)(C)OCCOCCOC[C@@H](CN(CC(=O)OCCI)C(=O)Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C57H79IN8O16/c1-53(2,3)78-29-28-74-26-27-75-33-36(60-48(69)77-34-41-39-22-18-16-20-37(39)38-21-17-19-23-40(38)41)30-63(32-43(68)76-25-24-58)42(67)31-64-35-59-44-45(64)61-47(66(51(72)81-56(10,11)12)52(73)82-57(13,14)15)62-46(44)65(49(70)79-54(4,5)6)50(71)80-55(7,8)9/h16-23,35-36,41H,24-34H2,1-15H3,(H,60,69)/t36-/m1/s1
• InChIKey: NGVXKUHTRYXCJA-PSXMRANNSA-N
• XLogP: 9.74
• TPSA: 267.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• 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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate (CID 175867252) is 2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate is CC(C)(C)OCCOCCOC[C@@H](CN(CC(=O)OCCI)C(=O)Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)NC(=O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is NGVXKUHTRYXCJA-PSXMRANNSA-N. The full InChI is InChI=1S/C57H79IN8O16/c1-53(2,3)78-29-28-74-26-27-75-33-36(60-48(69)77-34-41-39-22-18-16-20-37(39)38-21-17-19-23-40(38)41)30-63(32-43(68)76-25-24-58)42(67)31-64-35-59-44-45(64)61-47(66(51(72)81-56(10,11)12)52(73)82-57(13,14)15)62-46(44)65(49(70)79-54(4,5)6)50(71)80-55(7,8)9/h16-23,35-36,41H,24-34H2,1-15H3,(H,60,69)/t36-/m1/s1.

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

2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate has a molecular weight of 1259.20 g/mol, XLogP of 9.74, 21 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]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate is sourced from PubChem (CID 175867252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).