N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

C94H132N20O25 — CID 58107554

IUPACN-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESNc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(CCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)NC(=O)NCCOCCOCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)n1)N=CC2
InChIInChI=1S/C94H132N20O25/c95-90-107-76-24-28-101-82(76)87(110-90)137-64-72-13-7-69(8-14-72)61-134-59-56-132-53-50-129-46-41-124-36-30-99-78(117)22-26-94(113-93(121)102-32-38-126-43-48-128-45-40-123-35-29-98-77(116)6-2-1-3-33-114-80(119)19-20-81(114)120,25-21-75(115)5-4-34-122-39-44-127-49-52-131-55-58-135-62-70-9-15-73(16-10-70)65-138-88-83-85(105-67-103-83)108-91(96)111-88)27-23-79(118)100-31-37-125-42-47-130-51-54-133-57-60-136-63-71-11-17-74(18-12-71)66-139-89-84-86(106-68-104-84)109-92(97)112-89/h7-20,28,67-68H,1-6,21-27,29-66H2,(H,98,116)(H,99,117)(H,100,118)(H2,95,107,110)(H2,102,113,121)(H3,96,103,105,108,111)(H3,97,104,106,109,112)
InChIKeyJPMJYTIXHHFQCD-UHFFFAOYSA-N
MW1942.20 g/mol
LogP5.26
Rot. Bonds80

About N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 58107554) has the molecular formula C94H132N20O25 and a molecular weight of 1942.20 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
PubChem CID58107554
Molecular FormulaC94H132N20O25
Molecular Weight1942.20 g/mol
Exact Mass1940.97
IUPAC NameN-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESNc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(CCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)NC(=O)NCCOCCOCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)n1)N=CC2
InChIInChI=1S/C94H132N20O25/c95-90-107-76-24-28-101-82(76)87(110-90)137-64-72-13-7-69(8-14-72)61-134-59-56-132-53-50-129-46-41-124-36-30-99-78(117)22-26-94(113-93(121)102-32-38-126-43-48-128-45-40-123-35-29-98-77(116)6-2-1-3-33-114-80(119)19-20-81(114)120,25-21-75(115)5-4-34-122-39-44-127-49-52-131-55-58-135-62-70-9-15-73(16-10-70)65-138-88-83-85(105-67-103-83)108-91(96)111-88)27-23-79(118)100-31-37-125-42-47-130-51-54-133-57-60-136-63-71-11-17-74(18-12-71)66-139-89-84-86(106-68-104-84)109-92(97)112-89/h7-20,28,67-68H,1-6,21-27,29-66H2,(H,98,116)(H,99,117)(H,100,118)(H2,95,107,110)(H2,102,113,121)(H3,96,103,105,108,111)(H3,97,104,106,109,112)
InChIKeyJPMJYTIXHHFQCD-UHFFFAOYSA-N
XLogP5.26
TPSA574.14 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds80
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.20
LogP ≤ 55.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (CID 58107554) is N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The canonical SMILES for N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is Nc1nc2c(c(OCc3ccc(COCCOCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)(CCC(=O)NCCOCCOCCOCCOCc4ccc(COc5nc(N)nc6[nH]cnc56)cc4)NC(=O)NCCOCCOCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)n1)N=CC2.
What is the InChIKey of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The InChIKey is JPMJYTIXHHFQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H132N20O25/c95-90-107-76-24-28-101-82(76)87(110-90)137-64-72-13-7-69(8-14-72)61-134-59-56-132-53-50-129-46-41-124-36-30-99-78(117)22-26-94(113-93(121)102-32-38-126-43-48-128-45-40-123-35-29-98-77(116)6-2-1-3-33-114-80(119)19-20-81(114)120,25-21-75(115)5-4-34-122-39-44-127-49-52-131-55-58-135-62-70-9-15-73(16-10-70)65-138-88-83-85(105-67-103-83)108-91(96)111-88)27-23-79(118)100-31-37-125-42-47-130-51-54-133-57-60-136-63-71-11-17-74(18-12-71)66-139-89-84-86(106-68-104-84)109-92(97)112-89/h7-20,28,67-68H,1-6,21-27,29-66H2,(H,98,116)(H,99,117)(H,100,118)(H2,95,107,110)(H2,102,113,121)(H3,96,103,105,108,111)(H3,97,104,106,109,112).
What are the key properties of N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 1942.20 g/mol, XLogP of 5.26, 80 rotatable bonds, 10 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-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 58107554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).