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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

C90H131N19O23 — CID 58107610

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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCCCC(=O)NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C90H131N19O23/c1-2-3-4-7-75(111)94-28-33-116-38-43-121-46-41-119-36-31-98-89(114)109-90(24-20-73(110)6-5-32-115-37-42-120-47-50-124-53-56-128-60-68-10-16-71(17-11-68)63-131-84-79-81(101-65-99-79)104-87(92)107-84,25-21-76(112)95-29-34-117-39-44-122-48-51-125-54-57-127-59-67-8-14-70(15-9-67)62-130-83-78-74(23-27-97-78)103-86(91)106-83)26-22-77(113)96-30-35-118-40-45-123-49-52-126-55-58-129-61-69-12-18-72(19-13-69)64-132-85-80-82(102-66-100-80)105-88(93)108-85/h8-19,27,65-66H,2-7,20-26,28-64H2,1H3,(H,94,111)(H,95,112)(H,96,113)(H2,91,103,106)(H2,98,109,114)(H3,92,99,101,104,107)(H3,93,100,102,105,108)
InChIKeyTUYBEWMWFOTTHT-UHFFFAOYSA-N
MW1847.15 g/mol
LogP6.36
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-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-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 58107610) has the molecular formula C90H131N19O23 and a molecular weight of 1847.15 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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
PubChem CID58107610
Molecular FormulaC90H131N19O23
Molecular Weight1847.15 g/mol
Exact Mass1845.97
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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCCCC(=O)NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C90H131N19O23/c1-2-3-4-7-75(111)94-28-33-116-38-43-121-46-41-119-36-31-98-89(114)109-90(24-20-73(110)6-5-32-115-37-42-120-47-50-124-53-56-128-60-68-10-16-71(17-11-68)63-131-84-79-81(101-65-99-79)104-87(92)107-84,25-21-76(112)95-29-34-117-39-44-122-48-51-125-54-57-127-59-67-8-14-70(15-9-67)62-130-83-78-74(23-27-97-78)103-86(91)106-83)26-22-77(113)96-30-35-118-40-45-123-49-52-126-55-58-129-61-69-12-18-72(19-13-69)64-132-85-80-82(102-66-100-80)105-88(93)108-85/h8-19,27,65-66H,2-7,20-26,28-64H2,1H3,(H,94,111)(H,95,112)(H,96,113)(H2,91,103,106)(H2,98,109,114)(H3,92,99,101,104,107)(H3,93,100,102,105,108)
InChIKeyTUYBEWMWFOTTHT-UHFFFAOYSA-N
XLogP6.36
TPSA536.76 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds78
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001847.15
LogP ≤ 56.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(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-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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (CID 58107610) 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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is CCCCCC(=O)NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The InChIKey is TUYBEWMWFOTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H131N19O23/c1-2-3-4-7-75(111)94-28-33-116-38-43-121-46-41-119-36-31-98-89(114)109-90(24-20-73(110)6-5-32-115-37-42-120-47-50-124-53-56-128-60-68-10-16-71(17-11-68)63-131-84-79-81(101-65-99-79)104-87(92)107-84,25-21-76(112)95-29-34-117-39-44-122-48-51-125-54-57-127-59-67-8-14-70(15-9-67)62-130-83-78-74(23-27-97-78)103-86(91)106-83)26-22-77(113)96-30-35-118-40-45-123-49-52-126-55-58-129-61-69-12-18-72(19-13-69)64-132-85-80-82(102-66-100-80)105-88(93)108-85/h8-19,27,65-66H,2-7,20-26,28-64H2,1H3,(H,94,111)(H,95,112)(H,96,113)(H2,91,103,106)(H2,98,109,114)(H3,92,99,101,104,107)(H3,93,100,102,105,108).
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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 1847.15 g/mol, XLogP of 6.36, 78 rotatable bonds, 10 hydrogen bond donors, and 35 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-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 58107610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).