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-dioxopyrrol-1-yl)hexanamide

C88H120N18O24 — CID 58107576

IUPACN-[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-dioxopyrrol-1-yl)hexanamide
SMILESNc1nc2c(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)CCCCCN4C(=O)C=CC4=O)cc3)n1)N=CC2
InChIInChI=1S/C88H120N18O24/c89-85-99-71-21-25-94-77(71)82(102-85)128-56-67-13-7-64(8-14-67)53-122-51-48-120-45-42-117-39-36-114-33-26-92-72(108)23-31-126-60-88(105-74(110)6-2-1-3-28-106-75(111)19-20-76(106)112,59-125-30-22-70(107)5-4-29-113-35-38-116-41-44-119-47-50-123-54-65-9-15-68(16-10-65)57-129-83-78-80(97-62-95-78)100-86(90)103-83)61-127-32-24-73(109)93-27-34-115-37-40-118-43-46-121-49-52-124-55-66-11-17-69(18-12-66)58-130-84-79-81(98-63-96-79)101-87(91)104-84/h7-20,25,62-63H,1-6,21-24,26-61H2,(H,92,108)(H,93,109)(H,105,110)(H2,89,99,102)(H3,90,95,97,100,103)(H3,91,96,98,101,104)
InChIKeyYOTWGGBNNNERKP-UHFFFAOYSA-N
MW1814.03 g/mol
LogP4.79
Rot. Bonds74

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-dioxopyrrol-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-dioxopyrrol-1-yl)hexanamide (PubChem CID 58107576) has the molecular formula C88H120N18O24 and a molecular weight of 1814.03 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-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[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-dioxopyrrol-1-yl)hexanamide
PubChem CID58107576
Molecular FormulaC88H120N18O24
Molecular Weight1814.03 g/mol
Exact Mass1812.87
IUPAC NameN-[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-dioxopyrrol-1-yl)hexanamide
SMILESNc1nc2c(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)CCCCCN4C(=O)C=CC4=O)cc3)n1)N=CC2
InChIInChI=1S/C88H120N18O24/c89-85-99-71-21-25-94-77(71)82(102-85)128-56-67-13-7-64(8-14-67)53-122-51-48-120-45-42-117-39-36-114-33-26-92-72(108)23-31-126-60-88(105-74(110)6-2-1-3-28-106-75(111)19-20-76(106)112,59-125-30-22-70(107)5-4-29-113-35-38-116-41-44-119-47-50-123-54-65-9-15-68(16-10-65)57-129-83-78-80(97-62-95-78)100-86(90)103-83)61-127-32-24-73(109)93-27-34-115-37-40-118-43-46-121-49-52-124-55-66-11-17-69(18-12-66)58-130-84-79-81(98-63-96-79)101-87(91)104-84/h7-20,25,62-63H,1-6,21-24,26-61H2,(H,92,108)(H,93,109)(H,105,110)(H2,89,99,102)(H3,90,95,97,100,103)(H3,91,96,98,101,104)
InChIKeyYOTWGGBNNNERKP-UHFFFAOYSA-N
XLogP4.79
TPSA533.01 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds74
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.03
LogP ≤ 54.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 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-dioxopyrrol-1-yl)hexanamide with MolForge

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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-dioxopyrrol-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-dioxopyrrol-1-yl)hexanamide (CID 58107576) 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-dioxopyrrol-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-dioxopyrrol-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-dioxopyrrol-1-yl)hexanamide 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)CCCCCN4C(=O)C=CC4=O)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]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is YOTWGGBNNNERKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H120N18O24/c89-85-99-71-21-25-94-77(71)82(102-85)128-56-67-13-7-64(8-14-67)53-122-51-48-120-45-42-117-39-36-114-33-26-92-72(108)23-31-126-60-88(105-74(110)6-2-1-3-28-106-75(111)19-20-76(106)112,59-125-30-22-70(107)5-4-29-113-35-38-116-41-44-119-47-50-123-54-65-9-15-68(16-10-65)57-129-83-78-80(97-62-95-78)100-86(90)103-83)61-127-32-24-73(109)93-27-34-115-37-40-118-43-46-121-49-52-124-55-66-11-17-69(18-12-66)58-130-84-79-81(98-63-96-79)101-87(91)104-84/h7-20,25,62-63H,1-6,21-24,26-61H2,(H,92,108)(H,93,109)(H,105,110)(H2,89,99,102)(H3,90,95,97,100,103)(H3,91,96,98,101,104).
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-dioxopyrrol-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-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1814.03 g/mol, XLogP of 4.79, 74 rotatable bonds, 8 hydrogen bond donors, and 36 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-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 58107576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).