2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C58H76F3N16O6+ — CID 123492231

IUPAC2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3n2-[n+]2cnc3c(ncn3C3OC(CN(CC(F)(F)F)C4CC(CCc5nc6ccc(C(C)(C)C)cc6[nH]5)C4)C(O)C3O)c2N)C1
InChIInChI=1S/C58H75F3N16O6/c1-8-72(23-40-46(78)48(80)54(82-40)74-27-66-44-50(62)64-26-65-52(44)74)34-17-31(18-34)10-16-43-71-38-22-33(57(5,6)7)12-14-39(38)77(43)76-29-68-53-45(51(76)63)67-28-75(53)55-49(81)47(79)41(83-55)24-73(25-58(59,60)61)35-19-30(20-35)9-15-42-69-36-13-11-32(56(2,3)4)21-37(36)70-42/h11-14,21-22,26-31,34-35,40-41,46-49,54-55,63,78-81H,8-10,15-20,23-25H2,1-7H3,(H3,62,64,65,69,70)/p+1
InChIKeyFFVWLOKOCRSAHO-UHFFFAOYSA-O
MW1150.35 g/mol
LogP5.40
Rot. Bonds17

About 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 123492231) has the molecular formula C58H76F3N16O6+ and a molecular weight of 1150.35 g/mol. Its IUPAC name is 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID123492231
Molecular FormulaC58H76F3N16O6+
Molecular Weight1150.35 g/mol
Exact Mass1149.61
IUPAC Name2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3n2-[n+]2cnc3c(ncn3C3OC(CN(CC(F)(F)F)C4CC(CCc5nc6ccc(C(C)(C)C)cc6[nH]5)C4)C(O)C3O)c2N)C1
InChIInChI=1S/C58H75F3N16O6/c1-8-72(23-40-46(78)48(80)54(82-40)74-27-66-44-50(62)64-26-65-52(44)74)34-17-31(18-34)10-16-43-71-38-22-33(57(5,6)7)12-14-39(38)77(43)76-29-68-53-45(51(76)63)67-28-75(53)55-49(81)47(79)41(83-55)24-73(25-58(59,60)61)35-19-30(20-35)9-15-42-69-36-13-11-32(56(2,3)4)21-37(36)70-42/h11-14,21-22,26-31,34-35,40-41,46-49,54-55,63,78-81H,8-10,15-20,23-25H2,1-7H3,(H3,62,64,65,69,70)/p+1
InChIKeyFFVWLOKOCRSAHO-UHFFFAOYSA-O
XLogP5.40
TPSA282.59 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001150.35
LogP ≤ 55.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pinometostat
CID 57345410
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 91617706
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium
CID 78225898
7-[5-Deoxy-5-[[cis3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl](1-methylEthyl)amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67773696
7-[5-Deoxy-5-[[trans3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl]methyl-amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776206
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]ethyl]oxolane-3,4-diol
CID 137652671
(3S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 137529651
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1s,3R)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
CID 137529652
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]ethyl]oxolane-3,4-diol
CID 137647431
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-[bis[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]ethyl]oxolane-3,4-diol
CID 137662130
9-[5-Deoxy-5-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-9H-purin-6-amine
CID 76518457
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 131983366

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 123492231) is 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is CCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3n2-[n+]2cnc3c(ncn3C3OC(CN(CC(F)(F)F)C4CC(CCc5nc6ccc(C(C)(C)C)cc6[nH]5)C4)C(O)C3O)c2N)C1.
What is the InChIKey of 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is FFVWLOKOCRSAHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H75F3N16O6/c1-8-72(23-40-46(78)48(80)54(82-40)74-27-66-44-50(62)64-26-65-52(44)74)34-17-31(18-34)10-16-43-71-38-22-33(57(5,6)7)12-14-39(38)77(43)76-29-68-53-45(51(76)63)67-28-75(53)55-49(81)47(79)41(83-55)24-73(25-58(59,60)61)35-19-30(20-35)9-15-42-69-36-13-11-32(56(2,3)4)21-37(36)70-42/h11-14,21-22,26-31,34-35,40-41,46-49,54-55,63,78-81H,8-10,15-20,23-25H2,1-7H3,(H3,62,64,65,69,70)/p+1.
What are the key properties of 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 1150.35 g/mol, XLogP of 5.40, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[2-[1-[6-amino-9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-1-ium-1-yl]-5-tert-butylbenzimidazol-2-yl]ethyl]cyclobutyl]-ethylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 123492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).