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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

C99H139Cl2N19O23 — CID 58107534

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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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)CCCc4ccc(C(CCCl)CCCl)cc4)cc3)n1)N=CC2
InChIInChI=1S/C99H139Cl2N19O23/c100-31-25-81(26-32-101)80-20-18-73(19-21-80)3-1-5-84(122)105-34-39-127-44-49-132-52-47-130-42-37-109-98(125)120-99(28-22-82(121)4-2-38-126-43-48-131-53-56-135-59-62-139-66-75-8-14-78(15-9-75)69-142-93-88-90(112-71-110-88)115-96(103)118-93,29-23-85(123)106-35-40-128-45-50-133-54-57-136-60-63-138-65-74-6-12-77(13-7-74)68-141-92-87-83(27-33-108-87)114-95(102)117-92)30-24-86(124)107-36-41-129-46-51-134-55-58-137-61-64-140-67-76-10-16-79(17-11-76)70-143-94-89-91(113-72-111-89)116-97(104)119-94/h6-21,33,71-72,81H,1-5,22-32,34-70H2,(H,105,122)(H,106,123)(H,107,124)(H2,102,114,117)(H2,109,120,125)(H3,103,110,112,115,118)(H3,104,111,113,116,119)
InChIKeyRVSLRIDVAQZFRV-UHFFFAOYSA-N
MW2034.22 g/mol
LogP9.14
Rot. Bonds83

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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 58107534) has the molecular formula C99H139Cl2N19O23 and a molecular weight of 2034.22 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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
PubChem CID58107534
Molecular FormulaC99H139Cl2N19O23
Molecular Weight2034.22 g/mol
Exact Mass2031.97
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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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)CCCc4ccc(C(CCCl)CCCl)cc4)cc3)n1)N=CC2
InChIInChI=1S/C99H139Cl2N19O23/c100-31-25-81(26-32-101)80-20-18-73(19-21-80)3-1-5-84(122)105-34-39-127-44-49-132-52-47-130-42-37-109-98(125)120-99(28-22-82(121)4-2-38-126-43-48-131-53-56-135-59-62-139-66-75-8-14-78(15-9-75)69-142-93-88-90(112-71-110-88)115-96(103)118-93,29-23-85(123)106-35-40-128-45-50-133-54-57-136-60-63-138-65-74-6-12-77(13-7-74)68-141-92-87-83(27-33-108-87)114-95(102)117-92)30-24-86(124)107-36-41-129-46-51-134-55-58-137-61-64-140-67-76-10-16-79(17-11-76)70-143-94-89-91(113-72-111-89)116-97(104)119-94/h6-21,33,71-72,81H,1-5,22-32,34-70H2,(H,105,122)(H,106,123)(H,107,124)(H2,102,114,117)(H2,109,120,125)(H3,103,110,112,115,118)(H3,104,111,113,116,119)
InChIKeyRVSLRIDVAQZFRV-UHFFFAOYSA-N
XLogP9.14
TPSA536.76 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds83
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002034.22
LogP ≤ 59.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (CID 58107534) 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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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)CCCc4ccc(C(CCCl)CCCl)cc4)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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The InChIKey is RVSLRIDVAQZFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H139Cl2N19O23/c100-31-25-81(26-32-101)80-20-18-73(19-21-80)3-1-5-84(122)105-34-39-127-44-49-132-52-47-130-42-37-109-98(125)120-99(28-22-82(121)4-2-38-126-43-48-131-53-56-135-59-62-139-66-75-8-14-78(15-9-75)69-142-93-88-90(112-71-110-88)115-96(103)118-93,29-23-85(123)106-35-40-128-45-50-133-54-57-136-60-63-138-65-74-6-12-77(13-7-74)68-141-92-87-83(27-33-108-87)114-95(102)117-92)30-24-86(124)107-36-41-129-46-51-134-55-58-137-61-64-140-67-76-10-16-79(17-11-76)70-143-94-89-91(113-72-111-89)116-97(104)119-94/h6-21,33,71-72,81H,1-5,22-32,34-70H2,(H,105,122)(H,106,123)(H,107,124)(H2,102,114,117)(H2,109,120,125)(H3,103,110,112,115,118)(H3,104,111,113,116,119).
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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 2034.22 g/mol, XLogP of 9.14, 83 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-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-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 58107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).