4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol

C42H42N10O6S2 — CID 158617147

IUPAC4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(O)cc2)c1.[H]/N=c1\ncn(CCc2ccc(O)cc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H21N5O3S/c1-28-15-7-8-16(29-2)17(11-15)30-21-24-18-19(22)23-12-26(20(18)25-21)10-9-13-3-5-14(27)6-4-13;1-28-15-7-8-16(29-2)17(11-15)30-21-25-18-19(22)23-12-24-20(18)26(21)10-9-13-3-5-14(27)6-4-13/h3-8,11-12,22,27H,9-10H2,1-2H3,(H,24,25);3-8,11-12,27H,9-10H2,1-2H3,(H2,22,23,24)/b22-19-;
InChIKeyLGMQMTZJHMOANI-GXTSIBQPSA-N
MW847.00 g/mol
LogP6.88
Rot. Bonds14

About 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol

4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol (PubChem CID 158617147) has the molecular formula C42H42N10O6S2 and a molecular weight of 847.00 g/mol. Its IUPAC name is 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
PubChem CID158617147
Molecular FormulaC42H42N10O6S2
Molecular Weight847.00 g/mol
Exact Mass846.27
IUPAC Name4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(O)cc2)c1.[H]/N=c1\ncn(CCc2ccc(O)cc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H21N5O3S/c1-28-15-7-8-16(29-2)17(11-15)30-21-24-18-19(22)23-12-26(20(18)25-21)10-9-13-3-5-14(27)6-4-13;1-28-15-7-8-16(29-2)17(11-15)30-21-25-18-19(22)23-12-24-20(18)26(21)10-9-13-3-5-14(27)6-4-13/h3-8,11-12,22,27H,9-10H2,1-2H3,(H,24,25);3-8,11-12,27H,9-10H2,1-2H3,(H2,22,23,24)/b22-19-;
InChIKeyLGMQMTZJHMOANI-GXTSIBQPSA-N
XLogP6.88
TPSA217.35 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.00
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol 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

8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-iodophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3-iodophenyl)ethyl]-7H-purin-6-imine
CID 159287463
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
CID 162140973
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline
CID 175263524

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol?
The IUPAC name of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol (CID 158617147) is 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(O)cc2)c1.[H]/N=c1\ncn(CCc2ccc(O)cc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol?
The InChIKey is LGMQMTZJHMOANI-GXTSIBQPSA-N. The full InChI is InChI=1S/2C21H21N5O3S/c1-28-15-7-8-16(29-2)17(11-15)30-21-24-18-19(22)23-12-26(20(18)25-21)10-9-13-3-5-14(27)6-4-13;1-28-15-7-8-16(29-2)17(11-15)30-21-25-18-19(22)23-12-24-20(18)26(21)10-9-13-3-5-14(27)6-4-13/h3-8,11-12,22,27H,9-10H2,1-2H3,(H,24,25);3-8,11-12,27H,9-10H2,1-2H3,(H2,22,23,24)/b22-19-;.
What are the key properties of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol?
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol has a molecular weight of 847.00 g/mol, XLogP of 6.88, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol is sourced from PubChem (CID 158617147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).