dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate

C57H53Br2IK2N8O11 — CID 158699810

IUPACdipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate
SMILESCI.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n(C)c1=O.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H25BrN4O4.C27H23BrN4O4.CH3I.CH2O3.2K.H/c1-31-25-24(26(34)32(2)28(31)35)33(27(29)30-25)16-21-13-14-22(36-17-19-9-5-3-6-10-19)23(15-21)37-18-20-11-7-4-8-12-20;1-31-24-23(25(33)30-27(31)34)32(26(28)29-24)15-20-12-13-21(35-16-18-8-4-2-5-9-18)22(14-20)36-17-19-10-6-3-7-11-19;1-2;2-1-4-3;;;/h3-15H,16-18H2,1-2H3;2-14H,15-17H2,1H3,(H,30,33,34);1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyWCTBRVFLPQNUER-UHFFFAOYSA-M
MW1391.00 g/mol
LogP2.40
Rot. Bonds17

About dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate

dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate (PubChem CID 158699810) has the molecular formula C57H53Br2IK2N8O11 and a molecular weight of 1391.00 g/mol. Its IUPAC name is dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate.

Molecular Properties

Compound Namedipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate
PubChem CID158699810
Molecular FormulaC57H53Br2IK2N8O11
Molecular Weight1391.00 g/mol
Exact Mass1388.05
IUPAC Namedipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate
SMILESCI.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n(C)c1=O.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H25BrN4O4.C27H23BrN4O4.CH3I.CH2O3.2K.H/c1-31-25-24(26(34)32(2)28(31)35)33(27(29)30-25)16-21-13-14-22(36-17-19-9-5-3-6-10-19)23(15-21)37-18-20-11-7-4-8-12-20;1-31-24-23(25(33)30-27(31)34)32(26(28)29-24)15-20-12-13-21(35-16-18-8-4-2-5-9-18)22(14-20)36-17-19-10-6-3-7-11-19;1-2;2-1-4-3;;;/h3-15H,16-18H2,1-2H3;2-14H,15-17H2,1H3,(H,30,33,34);1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyWCTBRVFLPQNUER-UHFFFAOYSA-M
XLogP2.40
TPSA220.78 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.00
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate with MolForge

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Related Compounds

8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
CID 1263492
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
7-benzyl-8-[(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171363084
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923

Frequently Asked Questions

What is the IUPAC name of dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate?
The IUPAC name of dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate (CID 158699810) is dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate.
What is the SMILES notation for dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate?
The canonical SMILES for dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate is CI.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cn1c(=O)c2c(nc(Br)n2Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n(C)c1=O.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate?
The InChIKey is WCTBRVFLPQNUER-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25BrN4O4.C27H23BrN4O4.CH3I.CH2O3.2K.H/c1-31-25-24(26(34)32(2)28(31)35)33(27(29)30-25)16-21-13-14-22(36-17-19-9-5-3-6-10-19)23(15-21)37-18-20-11-7-4-8-12-20;1-31-24-23(25(33)30-27(31)34)32(26(28)29-24)15-20-12-13-21(35-16-18-8-4-2-5-9-18)22(14-20)36-17-19-10-6-3-7-11-19;1-2;2-1-4-3;;;/h3-15H,16-18H2,1-2H3;2-14H,15-17H2,1H3,(H,30,33,34);1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate?
dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate has a molecular weight of 1391.00 g/mol, XLogP of 2.40, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate is sourced from PubChem (CID 158699810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).