N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide

C105H146N18O24S — CID 58107562

About N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide

N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide (PubChem CID 58107562) has the molecular formula C105H146N18O24S and a molecular weight of 2076.49 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide
• PubChem CID: 58107562
• Molecular Formula: C105H146N18O24S
• Molecular Weight: 2076.49 g/mol
• Exact Mass: 2075.05
• IUPAC Name: N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide
• SMILES: CC1C(C)C2C1C1C2C2C3C(CCSC4CC(=O)N(CCCCCC(=O)NC(COCCC(=O)CCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)(COCCC(=O)NCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7c6N=CC7)cc5)COCCC(=O)NCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)C4=O)C(C)C3C12
• InChI: InChI=1S/C105H146N18O24S/c1-68-69(2)86-85(68)89-90(86)92-88-78(70(3)87(88)91(89)92)26-55-148-80-56-84(128)123(101(80)129)30-6-4-5-9-83(127)122-105(63-142-32-23-77(124)8-7-31-130-37-40-133-43-46-136-49-52-140-58-72-12-18-75(19-13-72)61-146-99-94-96(114-66-112-94)117-103(107)120-99,64-143-33-24-81(125)109-28-35-131-38-41-134-44-47-137-50-53-139-57-71-10-16-74(17-11-71)60-145-98-93-79(22-27-111-93)116-102(106)119-98)65-144-34-25-82(126)110-29-36-132-39-42-135-45-48-138-51-54-141-59-73-14-20-76(21-15-73)62-147-100-95-97(115-67-113-95)118-104(108)121-100/h10-21,27,66-70,78,80,85-92H,4-9,22-26,28-65H2,1-3H3,(H,109,125)(H,110,126)(H,122,127)(H2,106,116,119)(H3,107,112,114,117,120)(H3,108,113,115,118,121)
• InChIKey: WQMSZAMFDAMBKZ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 533.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 78
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.49
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide (CID 58107562) is N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide is CC1C(C)C2C1C1C2C2C3C(CCSC4CC(=O)N(CCCCCC(=O)NC(COCCC(=O)CCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)(COCCC(=O)NCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7c6N=CC7)cc5)COCCC(=O)NCCOCCOCCOCCOCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)C4=O)C(C)C3C12.

What is the InChIKey of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide?

The InChIKey is WQMSZAMFDAMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H146N18O24S/c1-68-69(2)86-85(68)89-90(86)92-88-78(70(3)87(88)91(89)92)26-55-148-80-56-84(128)123(101(80)129)30-6-4-5-9-83(127)122-105(63-142-32-23-77(124)8-7-31-130-37-40-133-43-46-136-49-52-140-58-72-12-18-75(19-13-72)61-146-99-94-96(114-66-112-94)117-103(107)120-99,64-143-33-24-81(125)109-28-35-131-38-41-134-44-47-137-50-53-139-57-71-10-16-74(17-11-71)60-145-98-93-79(22-27-111-93)116-102(106)119-98)65-144-34-25-82(126)110-29-36-132-39-42-135-45-48-138-51-54-141-59-73-14-20-76(21-15-73)62-147-100-95-97(115-67-113-95)118-104(108)121-100/h10-21,27,66-70,78,80,85-92H,4-9,22-26,28-65H2,1-3H3,(H,109,125)(H,110,126)(H,122,127)(H2,106,116,119)(H3,107,112,114,117,120)(H3,108,113,115,118,121).

What are the key properties of N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide?

N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide has a molecular weight of 2076.49 g/mol, XLogP of 8.64, 78 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[2,5-dioxo-3-[2-(5,10,11-trimethyl-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)ethylsulfanyl]pyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 58107562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).