N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione

C97H142N20O25S — CID 157295565

About N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione

N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 157295565) has the molecular formula C97H142N20O25S and a molecular weight of 2020.38 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione
• PubChem CID: 157295565
• Molecular Formula: C97H142N20O25S
• Molecular Weight: 2020.38 g/mol
• Exact Mass: 2019.02
• IUPAC Name: N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione
• SMILES: CCCCCC(=O)NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCN1C(=O)CC(SC)C1=O
• InChI: InChI=1S/C90H131N19O23.C7H11NO2S/c1-2-3-4-7-75(111)94-28-33-116-38-43-121-46-41-119-36-31-98-89(114)109-90(24-20-73(110)6-5-32-115-37-42-120-47-50-124-53-56-128-60-68-10-16-71(17-11-68)63-131-84-79-81(101-65-99-79)104-87(92)107-84,25-21-76(112)95-29-34-117-39-44-122-48-51-125-54-57-127-59-67-8-14-70(15-9-67)62-130-83-78-74(23-27-97-78)103-86(91)106-83)26-22-77(113)96-30-35-118-40-45-123-49-52-126-55-58-129-61-69-12-18-72(19-13-69)64-132-85-80-82(102-66-100-80)105-88(93)108-85;1-3-8-6(9)4-5(11-2)7(8)10/h8-19,27,65-66H,2-7,20-26,28-64H2,1H3,(H,94,111)(H,95,112)(H,96,113)(H2,91,103,106)(H2,98,109,114)(H3,92,99,101,104,107)(H3,93,100,102,105,108);5H,3-4H2,1-2H3
• InChIKey: BBHPFMAGYYPOSY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 574.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 80
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.38
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione?

The IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione (CID 157295565) is N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione.

What is the SMILES notation for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione?

The canonical SMILES for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione is CCCCCC(=O)NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCN1C(=O)CC(SC)C1=O.

What is the InChIKey of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione?

The InChIKey is BBHPFMAGYYPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H131N19O23.C7H11NO2S/c1-2-3-4-7-75(111)94-28-33-116-38-43-121-46-41-119-36-31-98-89(114)109-90(24-20-73(110)6-5-32-115-37-42-120-47-50-124-53-56-128-60-68-10-16-71(17-11-68)63-131-84-79-81(101-65-99-79)104-87(92)107-84,25-21-76(112)95-29-34-117-39-44-122-48-51-125-54-57-127-59-67-8-14-70(15-9-67)62-130-83-78-74(23-27-97-78)103-86(91)106-83)26-22-77(113)96-30-35-118-40-45-123-49-52-126-55-58-129-61-69-12-18-72(19-13-69)64-132-85-80-82(102-66-100-80)105-88(93)108-85;1-3-8-6(9)4-5(11-2)7(8)10/h8-19,27,65-66H,2-7,20-26,28-64H2,1H3,(H,94,111)(H,95,112)(H,96,113)(H2,91,103,106)(H2,98,109,114)(H3,92,99,101,104,107)(H3,93,100,102,105,108);5H,3-4H2,1-2H3.

What are the key properties of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione?

N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 2020.38 g/mol, XLogP of 6.85, 80 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide;1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 157295565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).