8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C57H60Cl2F6N8O11 — CID 139452314

IUPAC8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCN1c2nc(OCCCc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)c(-c4cc(CCCOc5nc6c(c(=O)n(CCCOC7CCCCO7)c(=O)n6C)n5Cc5ccc(Cl)cc5)cc(OC(F)(F)F)c4)c3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C57H60Cl2F6N8O11/c1-68-49-47(50(75)70(54(68)77)21-8-23-74)73(53(67-49)81-25-6-11-35-10-5-13-41(29-35)83-56(60,61)62)34-38-17-20-44(59)43(31-38)39-28-37(30-42(32-39)84-57(63,64)65)12-7-26-82-52-66-48-46(72(52)33-36-15-18-40(58)19-16-36)51(76)71(55(78)69(48)2)22-9-27-80-45-14-3-4-24-79-45/h5,10,13,15-20,28-32,45,54,74,77H,3-4,6-9,11-12,14,21-27,33-34H2,1-2H3
InChIKeyNYAIHEGFKHKWQP-UHFFFAOYSA-N
MW1218.05 g/mol
LogP9.47
Rot. Bonds25

About 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 139452314) has the molecular formula C57H60Cl2F6N8O11 and a molecular weight of 1218.05 g/mol. Its IUPAC name is 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
PubChem CID139452314
Molecular FormulaC57H60Cl2F6N8O11
Molecular Weight1218.05 g/mol
Exact Mass1216.37
IUPAC Name8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCN1c2nc(OCCCc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)c(-c4cc(CCCOc5nc6c(c(=O)n(CCCOC7CCCCO7)c(=O)n6C)n5Cc5ccc(Cl)cc5)cc(OC(F)(F)F)c4)c3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C57H60Cl2F6N8O11/c1-68-49-47(50(75)70(54(68)77)21-8-23-74)73(53(67-49)81-25-6-11-35-10-5-13-41(29-35)83-56(60,61)62)34-38-17-20-44(59)43(31-38)39-28-37(30-42(32-39)84-57(63,64)65)12-7-26-82-52-66-48-46(72(52)33-36-15-18-40(58)19-16-36)51(76)71(55(78)69(48)2)22-9-27-80-45-14-3-4-24-79-45/h5,10,13,15-20,28-32,45,54,74,77H,3-4,6-9,11-12,14,21-27,33-34H2,1-2H3
InChIKeyNYAIHEGFKHKWQP-UHFFFAOYSA-N
XLogP9.47
TPSA199.03 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.05
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The IUPAC name of 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 139452314) is 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.
What is the SMILES notation for 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The canonical SMILES for 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is CN1c2nc(OCCCc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)c(-c4cc(CCCOc5nc6c(c(=O)n(CCCOC7CCCCO7)c(=O)n6C)n5Cc5ccc(Cl)cc5)cc(OC(F)(F)F)c4)c3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The InChIKey is NYAIHEGFKHKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60Cl2F6N8O11/c1-68-49-47(50(75)70(54(68)77)21-8-23-74)73(53(67-49)81-25-6-11-35-10-5-13-41(29-35)83-56(60,61)62)34-38-17-20-44(59)43(31-38)39-28-37(30-42(32-39)84-57(63,64)65)12-7-26-82-52-66-48-46(72(52)33-36-15-18-40(58)19-16-36)51(76)71(55(78)69(48)2)22-9-27-80-45-14-3-4-24-79-45/h5,10,13,15-20,28-32,45,54,74,77H,3-4,6-9,11-12,14,21-27,33-34H2,1-2H3.
What are the key properties of 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 1218.05 g/mol, XLogP of 9.47, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 139452314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).