6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium

C39H40BrClFN5O4P+ — CID 172684508

IUPAC6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium
SMILESCOc1ccc([P+](CCCCCCn2c(=O)n(Cc3ccc(Br)cc3F)c3nc(N)nc(Cl)c32)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H40BrClFN5O4P/c1-49-28-10-16-31(17-11-28)52(32-18-12-29(50-2)13-19-32,33-20-14-30(51-3)15-21-33)23-7-5-4-6-22-46-35-36(41)44-38(43)45-37(35)47(39(46)48)25-26-8-9-27(40)24-34(26)42/h8-21,24H,4-7,22-23,25H2,1-3H3,(H2,43,44,45)/q+1
InChIKeyAVVDBSCNHHPIBC-UHFFFAOYSA-N
MW808.11 g/mol
LogP7.36
Rot. Bonds15

About 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium

6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium (PubChem CID 172684508) has the molecular formula C39H40BrClFN5O4P+ and a molecular weight of 808.11 g/mol. Its IUPAC name is 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium.

Molecular Properties

Compound Name6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium
PubChem CID172684508
Molecular FormulaC39H40BrClFN5O4P+
Molecular Weight808.11 g/mol
Exact Mass806.17
IUPAC Name6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium
SMILESCOc1ccc([P+](CCCCCCn2c(=O)n(Cc3ccc(Br)cc3F)c3nc(N)nc(Cl)c32)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H40BrClFN5O4P/c1-49-28-10-16-31(17-11-28)52(32-18-12-29(50-2)13-19-32,33-20-14-30(51-3)15-21-33)23-7-5-4-6-22-46-35-36(41)44-38(43)45-37(35)47(39(46)48)25-26-8-9-27(40)24-34(26)42/h8-21,24H,4-7,22-23,25H2,1-3H3,(H2,43,44,45)/q+1
InChIKeyAVVDBSCNHHPIBC-UHFFFAOYSA-N
XLogP7.36
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.11
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
CID 165147114
methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
CID 165147119
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
CID 87864483
5-bromo-6-chloro-3-[(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-one
CID 102878320
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
CID 87864242
6-bromo-1-[(3,4-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]quinazoline-2,4-dione
CID 178020558
2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
CID 87864338
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one
CID 143524268
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
CID 59002302

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium?
The IUPAC name of 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium (CID 172684508) is 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium.
What is the SMILES notation for 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium?
The canonical SMILES for 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium is COc1ccc([P+](CCCCCCn2c(=O)n(Cc3ccc(Br)cc3F)c3nc(N)nc(Cl)c32)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium?
The InChIKey is AVVDBSCNHHPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BrClFN5O4P/c1-49-28-10-16-31(17-11-28)52(32-18-12-29(50-2)13-19-32,33-20-14-30(51-3)15-21-33)23-7-5-4-6-22-46-35-36(41)44-38(43)45-37(35)47(39(46)48)25-26-8-9-27(40)24-34(26)42/h8-21,24H,4-7,22-23,25H2,1-3H3,(H2,43,44,45)/q+1.
What are the key properties of 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium?
6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium has a molecular weight of 808.11 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium is sourced from PubChem (CID 172684508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).