N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide

C80H108F3N17O22 — CID 58107593

About N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide

N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide (PubChem CID 58107593) has the molecular formula C80H108F3N17O22 and a molecular weight of 1716.83 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]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
• PubChem CID: 58107593
• Molecular Formula: C80H108F3N17O22
• Molecular Weight: 1716.83 g/mol
• Exact Mass: 1715.78
• IUPAC Name: N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
• 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)C(F)(F)F)cc3)n1)N=CC2
• InChI: InChI=1S/C80H108F3N17O22/c81-80(82,83)75(104)100-79(52-117-23-16-63(101)2-1-22-105-28-31-108-34-37-111-40-43-115-47-58-5-11-61(12-6-58)50-121-73-68-70(92-55-90-68)95-77(85)98-73,53-118-24-17-65(102)87-20-26-106-29-32-109-35-38-112-41-44-114-46-57-3-9-60(10-4-57)49-120-72-67-64(15-19-89-67)94-76(84)97-72)54-119-25-18-66(103)88-21-27-107-30-33-110-36-39-113-42-45-116-48-59-7-13-62(14-8-59)51-122-74-69-71(93-56-91-69)96-78(86)99-74/h3-14,19,55-56H,1-2,15-18,20-54H2,(H,87,102)(H,88,103)(H,100,104)(H2,84,94,97)(H3,85,90,92,95,98)(H3,86,91,93,96,99)
• InChIKey: KTIINJBNLCJFTJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 495.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 68
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.83
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide (CID 58107593) is N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide.

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]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide 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)C(F)(F)F)cc3)n1)N=CC2.

What is the InChIKey of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?

The InChIKey is KTIINJBNLCJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H108F3N17O22/c81-80(82,83)75(104)100-79(52-117-23-16-63(101)2-1-22-105-28-31-108-34-37-111-40-43-115-47-58-5-11-61(12-6-58)50-121-73-68-70(92-55-90-68)95-77(85)98-73,53-118-24-17-65(102)87-20-26-106-29-32-109-35-38-112-41-44-114-46-57-3-9-60(10-4-57)49-120-72-67-64(15-19-89-67)94-76(84)97-72)54-119-25-18-66(103)88-21-27-107-30-33-110-36-39-113-42-45-116-48-59-7-13-62(14-8-59)51-122-74-69-71(93-56-91-69)96-78(86)99-74/h3-14,19,55-56H,1-2,15-18,20-54H2,(H,87,102)(H,88,103)(H,100,104)(H2,84,94,97)(H3,85,90,92,95,98)(H3,86,91,93,96,99).

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]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?

N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide has a molecular weight of 1716.83 g/mol, XLogP of 4.87, 68 rotatable bonds, 8 hydrogen bond donors, and 34 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]-3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide is sourced from PubChem (CID 58107593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).