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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide

C93H127Cl2N17O22 — CID 58107601

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide (PubChem CID 58107601) has the molecular formula C93H127Cl2N17O22 and a molecular weight of 1906.04 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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide.

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide
• PubChem CID: 58107601
• Molecular Formula: C93H127Cl2N17O22
• Molecular Weight: 1906.04 g/mol
• Exact Mass: 1903.87
• 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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide
• SMILES: Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)(COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)NC(=O)CCCc4ccc(C(CCCl)CCCl)cc4)cc3)n1)N=CC2
• InChI: InChI=1S/C93H127Cl2N17O22/c94-28-22-76(23-29-95)75-20-18-68(19-21-75)3-1-5-81(116)112-93(63-129-34-25-77(113)4-2-33-117-39-42-120-45-48-123-51-54-127-58-70-8-14-73(15-9-70)61-133-88-83-85(104-66-102-83)107-91(97)110-88,64-130-35-26-79(114)99-31-37-118-40-43-121-46-49-124-52-55-126-57-69-6-12-72(13-7-69)60-132-87-82-78(24-30-101-82)106-90(96)109-87)65-131-36-27-80(115)100-32-38-119-41-44-122-47-50-125-53-56-128-59-71-10-16-74(17-11-71)62-134-89-84-86(105-67-103-84)108-92(98)111-89/h6-21,30,66-67,76H,1-5,22-29,31-65H2,(H,99,114)(H,100,115)(H,112,116)(H2,96,106,109)(H3,97,102,104,107,110)(H3,98,103,105,108,111)
• InChIKey: WIZAAENIGAWQQC-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 495.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 77
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.04
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide?

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide (CID 58107601) 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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide.

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide?

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide is Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)(COCCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)NC(=O)CCCc4ccc(C(CCCl)CCCl)cc4)cc3)n1)N=CC2.

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide?

The InChIKey is WIZAAENIGAWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H127Cl2N17O22/c94-28-22-76(23-29-95)75-20-18-68(19-21-75)3-1-5-81(116)112-93(63-129-34-25-77(113)4-2-33-117-39-42-120-45-48-123-51-54-127-58-70-8-14-73(15-9-70)61-133-88-83-85(104-66-102-83)107-91(97)110-88,64-130-35-26-79(114)99-31-37-118-40-43-121-46-49-124-52-55-126-57-69-6-12-72(13-7-69)60-132-87-82-78(24-30-101-82)106-90(96)109-87)65-131-36-27-80(115)100-32-38-119-41-44-122-47-50-125-53-56-128-59-71-10-16-74(17-11-71)62-134-89-84-86(105-67-103-84)108-92(98)111-89/h6-21,30,66-67,76H,1-5,22-29,31-65H2,(H,99,114)(H,100,115)(H,112,116)(H2,96,106,109)(H3,97,102,104,107,110)(H3,98,103,105,108,111).

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide?

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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide has a molecular weight of 1906.04 g/mol, XLogP of 8.67, 77 rotatable bonds, 8 hydrogen bond donors, and 34 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]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide is sourced from PubChem (CID 58107601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).