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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide

C86H124N18O21 — CID 58107575

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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(CCc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C86H124N18O21/c1-2-30-109-35-40-114-44-39-113-34-29-93-85(108)104-86(23-19-70(105)4-3-31-110-36-41-115-45-48-118-52-55-122-58-66-9-13-68(14-10-66)60-124-80-76-78(96-62-94-76)100-83(88)102-80,24-20-73(106)90-27-32-111-37-42-116-46-49-119-51-54-121-57-65-7-5-64(6-8-65)17-18-71-75-72(22-26-92-75)99-82(87)98-71)25-21-74(107)91-28-33-112-38-43-117-47-50-120-53-56-123-59-67-11-15-69(16-12-67)61-125-81-77-79(97-63-95-77)101-84(89)103-81/h5-16,26,62-63H,2-4,17-25,27-61H2,1H3,(H,90,106)(H,91,107)(H2,87,98,99)(H2,93,104,108)(H3,88,94,96,100,102)(H3,89,95,97,101,103)
InChIKeyCJDRATLBNGZGTL-UHFFFAOYSA-N
MW1746.04 g/mol
LogP6.28
Rot. Bonds73

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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide

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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 58107575) has the molecular formula C86H124N18O21 and a molecular weight of 1746.04 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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide.

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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
PubChem CID58107575
Molecular FormulaC86H124N18O21
Molecular Weight1746.04 g/mol
Exact Mass1744.92
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(CCc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C86H124N18O21/c1-2-30-109-35-40-114-44-39-113-34-29-93-85(108)104-86(23-19-70(105)4-3-31-110-36-41-115-45-48-118-52-55-122-58-66-9-13-68(14-10-66)60-124-80-76-78(96-62-94-76)100-83(88)102-80,24-20-73(106)90-27-32-111-37-42-116-46-49-119-51-54-121-57-65-7-5-64(6-8-65)17-18-71-75-72(22-26-92-75)99-82(87)98-71)25-21-74(107)91-28-33-112-38-43-117-47-50-120-53-56-123-59-67-11-15-69(16-12-67)61-125-81-77-79(97-63-95-77)101-84(89)103-81/h5-16,26,62-63H,2-4,17-25,27-61H2,1H3,(H,90,106)(H,91,107)(H2,87,98,99)(H2,93,104,108)(H3,88,94,96,100,102)(H3,89,95,97,101,103)
InChIKeyCJDRATLBNGZGTL-UHFFFAOYSA-N
XLogP6.28
TPSA498.43 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds73
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.04
LogP ≤ 56.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide with MolForge

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Related Compounds

CID 171393653
CID 171393653
CID 58107593
CID 58107593
CID 88984654
CID 88984654
CID 159574480
CID 159574480
CID 160733671
CID 160733671
CID 176518258
CID 176518258
CID 171393625
CID 171393625
CID 171393631
CID 171393631
CID 171393635
CID 171393635
CID 57380855
CID 57380855
CID 101571001
CID 101571001
CID 58107534
CID 58107534

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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide?
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide (CID 58107575) 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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide.
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide?
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide is CCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(CCc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide?
The InChIKey is CJDRATLBNGZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H124N18O21/c1-2-30-109-35-40-114-44-39-113-34-29-93-85(108)104-86(23-19-70(105)4-3-31-110-36-41-115-45-48-118-52-55-122-58-66-9-13-68(14-10-66)60-124-80-76-78(96-62-94-76)100-83(88)102-80,24-20-73(106)90-27-32-111-37-42-116-46-49-119-51-54-121-57-65-7-5-64(6-8-65)17-18-71-75-72(22-26-92-75)99-82(87)98-71)25-21-74(107)91-28-33-112-38-43-117-47-50-120-53-56-123-59-67-11-15-69(16-12-67)61-125-81-77-79(97-63-95-77)101-84(89)103-81/h5-16,26,62-63H,2-4,17-25,27-61H2,1H3,(H,90,106)(H,91,107)(H2,87,98,99)(H2,93,104,108)(H3,88,94,96,100,102)(H3,89,95,97,101,103).
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide?
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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 1746.04 g/mol, XLogP of 6.28, 73 rotatable bonds, 9 hydrogen bond donors, and 33 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-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 58107575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).