2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one

C13H9BrClN5O3 — CID 155920143

IUPAC2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)
InChIKeyJGUUSDOBVPWHAQ-UHFFFAOYSA-N
MW398.60 g/mol
LogP1.89
Rot. Bonds2

About 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one

2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one (PubChem CID 155920143) has the molecular formula C13H9BrClN5O3 and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one
PubChem CID155920143
Molecular FormulaC13H9BrClN5O3
Molecular Weight398.60 g/mol
Exact Mass396.96
IUPAC Name2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)
InChIKeyJGUUSDOBVPWHAQ-UHFFFAOYSA-N
XLogP1.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine
CID 162767097
2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767102
2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
CID 162767133
8-(6-Bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione
CID 3299932
9-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine
CID 155807168
9-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-6-chloropurin-2-amine
CID 21882862
2-amino-9-(2-bromo-3,4,5-trimethoxybenzyl)-6-chloro-7H-purin-8(9H)-one
CID 24782843
2-amino-9-[(2-bromo-4-methoxy-3,5-dimethylphenyl)methyl]-6-chloro-7H-purin-8-one
CID 24783091
N4-(2-bromo-3,4,5-trimethoxybenzyl)-6-chloropyrimidine-2,4,5-triamine
CID 86616040
2-Amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one
CID 86696637
2-Amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methyl-purin-8-one
CID 86696639
2-Amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one
CID 87667261

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one?
The IUPAC name of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one (CID 155920143) is 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(Cc3cc4c(cc3Br)OCO4)c2n1.
What is the InChIKey of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one?
The InChIKey is JGUUSDOBVPWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one?
2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one has a molecular weight of 398.60 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purin-8-one is sourced from PubChem (CID 155920143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).