6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one

C51H47N21O4 — CID 146264923

IUPAC6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one
SMILESCC(C)(C)c1cnc(-c2nc(NOCCn3ccnc3-c3nc(Nc4cn[nH]c4-c4nc(N)c5[nH]c(=O)n(Cc6ccccc6)c5n4)c4[nH]c(=O)n(Cc5ccccc5)c4n3)c3[nH]c(=O)n(Cc4ccccc4)c3n2)[nH]1
InChIInChI=1S/C51H47N21O4/c1-51(2,3)32-24-54-41(57-32)42-63-40(36-46(65-42)72(50(75)60-36)27-30-17-11-6-12-18-30)68-76-22-21-69-20-19-53-47(69)43-62-39(35-45(66-43)71(49(74)59-35)26-29-15-9-5-10-16-29)56-31-23-55-67-33(31)38-61-37(52)34-44(64-38)70(48(73)58-34)25-28-13-7-4-8-14-28/h4-20,23-24H,21-22,25-27H2,1-3H3,(H,54,57)(H,55,67)(H,58,73)(H,59,74)(H,60,75)(H2,52,61,64)(H,56,62,66)(H,63,65,68)
InChIKeyAOVXCLUCDRRLRP-UHFFFAOYSA-N
MW1018.08 g/mol
LogP5.44
Rot. Bonds16

About 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one

6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one (PubChem CID 146264923) has the molecular formula C51H47N21O4 and a molecular weight of 1018.08 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one
PubChem CID146264923
Molecular FormulaC51H47N21O4
Molecular Weight1018.08 g/mol
Exact Mass1017.41
IUPAC Name6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one
SMILESCC(C)(C)c1cnc(-c2nc(NOCCn3ccnc3-c3nc(Nc4cn[nH]c4-c4nc(N)c5[nH]c(=O)n(Cc6ccccc6)c5n4)c4[nH]c(=O)n(Cc5ccccc5)c4n3)c3[nH]c(=O)n(Cc4ccccc4)c3n2)[nH]1
InChIInChI=1S/C51H47N21O4/c1-51(2,3)32-24-54-41(57-32)42-63-40(36-46(65-42)72(50(75)60-36)27-30-17-11-6-12-18-30)68-76-22-21-69-20-19-53-47(69)43-62-39(35-45(66-43)71(49(74)59-35)26-29-15-9-5-10-16-29)56-31-23-55-67-33(31)38-61-37(52)34-44(64-38)70(48(73)58-34)25-28-13-7-4-8-14-28/h4-20,23-24H,21-22,25-27H2,1-3H3,(H,54,57)(H,55,67)(H,58,73)(H,59,74)(H,60,75)(H2,52,61,64)(H,56,62,66)(H,63,65,68)
InChIKeyAOVXCLUCDRRLRP-UHFFFAOYSA-N
XLogP5.44
TPSA325.20 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.08
LogP ≤ 55.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one (CID 146264923) is 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one is CC(C)(C)c1cnc(-c2nc(NOCCn3ccnc3-c3nc(Nc4cn[nH]c4-c4nc(N)c5[nH]c(=O)n(Cc6ccccc6)c5n4)c4[nH]c(=O)n(Cc5ccccc5)c4n3)c3[nH]c(=O)n(Cc4ccccc4)c3n2)[nH]1.
What is the InChIKey of 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one?
The InChIKey is AOVXCLUCDRRLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N21O4/c1-51(2,3)32-24-54-41(57-32)42-63-40(36-46(65-42)72(50(75)60-36)27-30-17-11-6-12-18-30)68-76-22-21-69-20-19-53-47(69)43-62-39(35-45(66-43)71(49(74)59-35)26-29-15-9-5-10-16-29)56-31-23-55-67-33(31)38-61-37(52)34-44(64-38)70(48(73)58-34)25-28-13-7-4-8-14-28/h4-20,23-24H,21-22,25-27H2,1-3H3,(H,54,57)(H,55,67)(H,58,73)(H,59,74)(H,60,75)(H2,52,61,64)(H,56,62,66)(H,63,65,68).
What are the key properties of 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one?
6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one has a molecular weight of 1018.08 g/mol, XLogP of 5.44, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-[4-[[9-benzyl-2-[1-[2-[[9-benzyl-2-(5-tert-butyl-1H-imidazol-2-yl)-8-oxo-7H-purin-6-yl]amino]oxyethyl]imidazol-2-yl]-8-oxo-7H-purin-6-yl]amino]-1H-pyrazol-5-yl]-7H-purin-8-one is sourced from PubChem (CID 146264923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).