octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate

C95H179N7O8 — CID 139376645

About octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate

octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate (PubChem CID 139376645) has the molecular formula C95H179N7O8 and a molecular weight of 1547.52 g/mol. Its IUPAC name is octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate
• PubChem CID: 139376645
• Molecular Formula: C95H179N7O8
• Molecular Weight: 1547.52 g/mol
• Exact Mass: 1546.38
• IUPAC Name: octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate
• SMILES: CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(C)C(C)CCCCCCC1CC1CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C95H179N7O8/c1-7-11-15-19-29-48-65-87(66-49-30-20-16-12-8-2)109-90(105)71-54-34-27-42-58-75-101(78-79-103)74-57-39-24-23-28-46-63-85-81-86(85)64-47-37-35-44-61-83(5)84(6)62-45-36-38-51-68-88(67-50-31-21-17-13-9-3)110-91(106)70-53-33-26-41-56-73-100(76-60-77-102-82-97-92-93(102)98-95(96)99-94(92)107)72-55-40-25-32-52-69-89(104)108-80-59-43-22-18-14-10-4/h82-88,103H,7-81H2,1-6H3,(H3,96,98,99,107)
• InChIKey: MOSXGCZHJKWEBO-UHFFFAOYSA-N
• XLogP: 26.01
• TPSA: 195.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 84
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.52
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate?

The IUPAC name of octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate (CID 139376645) is octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate.

What is the SMILES notation for octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate?

The canonical SMILES for octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(C)C(C)CCCCCCC1CC1CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate?

The InChIKey is MOSXGCZHJKWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H179N7O8/c1-7-11-15-19-29-48-65-87(66-49-30-20-16-12-8-2)109-90(105)71-54-34-27-42-58-75-101(78-79-103)74-57-39-24-23-28-46-63-85-81-86(85)64-47-37-35-44-61-83(5)84(6)62-45-36-38-51-68-88(67-50-31-21-17-13-9-3)110-91(106)70-53-33-26-41-56-73-100(76-60-77-102-82-97-92-93(102)98-95(96)99-94(92)107)72-55-40-25-32-52-69-89(104)108-80-59-43-22-18-14-10-4/h82-88,103H,7-81H2,1-6H3,(H3,96,98,99,107).

What are the key properties of octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate?

octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate has a molecular weight of 1547.52 g/mol, XLogP of 26.01, 84 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 139376645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).