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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide

C86H123N21O24 — CID 58107561

IUPACN-[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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide
SMILES[N-]=[N+]=NCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)COCCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1
InChIInChI=1S/C86H123N21O24/c87-82-100-71-16-20-93-74(71)79(103-82)129-57-67-9-3-64(4-10-67)54-124-52-49-123-47-44-120-39-34-114-29-22-92-73(110)18-27-128-61-86(106-85(111)94-23-30-115-35-40-118-41-36-116-31-24-99-107-90,19-15-72(109)91-21-28-113-33-38-119-43-46-122-50-53-126-56-66-7-13-69(14-8-66)59-131-81-76-78(98-63-96-76)102-84(89)105-81)60-127-26-17-70(108)2-1-25-112-32-37-117-42-45-121-48-51-125-55-65-5-11-68(12-6-65)58-130-80-75-77(97-62-95-75)101-83(88)104-80/h3-14,20,62-63H,1-2,15-19,21-61H2,(H,91,109)(H,92,110)(H2,87,100,103)(H2,94,106,111)(H3,88,95,97,101,104)(H3,89,96,98,102,105)
InChIKeyFGHLJIKWLQBGLV-UHFFFAOYSA-N
MW1835.05 g/mol
LogP5.22
Rot. Bonds78

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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide

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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide (PubChem CID 58107561) has the molecular formula C86H123N21O24 and a molecular weight of 1835.05 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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide.

Molecular Properties

Compound NameN-[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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide
PubChem CID58107561
Molecular FormulaC86H123N21O24
Molecular Weight1835.05 g/mol
Exact Mass1833.90
IUPAC NameN-[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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide
SMILES[N-]=[N+]=NCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)COCCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1
InChIInChI=1S/C86H123N21O24/c87-82-100-71-16-20-93-74(71)79(103-82)129-57-67-9-3-64(4-10-67)54-124-52-49-123-47-44-120-39-34-114-29-22-92-73(110)18-27-128-61-86(106-85(111)94-23-30-115-35-40-118-41-36-116-31-24-99-107-90,19-15-72(109)91-21-28-113-33-38-119-43-46-122-50-53-126-56-66-7-13-69(14-8-66)59-131-81-76-78(98-63-96-76)102-84(89)105-81)60-127-26-17-70(108)2-1-25-112-32-37-117-42-45-121-48-51-125-55-65-5-11-68(12-6-65)58-130-80-75-77(97-62-95-75)101-83(88)104-80/h3-14,20,62-63H,1-2,15-19,21-61H2,(H,91,109)(H,92,110)(H2,87,100,103)(H2,94,106,111)(H3,88,95,97,101,104)(H3,89,96,98,102,105)
InChIKeyFGHLJIKWLQBGLV-UHFFFAOYSA-N
XLogP5.22
TPSA574.88 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds78
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001835.05
LogP ≤ 55.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide with MolForge

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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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide?
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide (CID 58107561) 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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide.
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide?
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)COCCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1.
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide?
The InChIKey is FGHLJIKWLQBGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H123N21O24/c87-82-100-71-16-20-93-74(71)79(103-82)129-57-67-9-3-64(4-10-67)54-124-52-49-123-47-44-120-39-34-114-29-22-92-73(110)18-27-128-61-86(106-85(111)94-23-30-115-35-40-118-41-36-116-31-24-99-107-90,19-15-72(109)91-21-28-113-33-38-119-43-46-122-50-53-126-56-66-7-13-69(14-8-66)59-131-81-76-78(98-63-96-76)102-84(89)105-81)60-127-26-17-70(108)2-1-25-112-32-37-117-42-45-121-48-51-125-55-65-5-11-68(12-6-65)58-130-80-75-77(97-62-95-75)101-83(88)104-80/h3-14,20,62-63H,1-2,15-19,21-61H2,(H,91,109)(H,92,110)(H2,87,100,103)(H2,94,106,111)(H3,88,95,97,101,104)(H3,89,96,98,102,105).
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide?
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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide has a molecular weight of 1835.05 g/mol, XLogP of 5.22, 78 rotatable bonds, 9 hydrogen bond donors, and 37 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-oxohexoxy]methyl]-5-[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]-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]pentanamide is sourced from PubChem (CID 58107561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).