[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid

C24H24B2N10O6 — CID 167651504

IUPAC[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
SMILESNc1nc2c(ncn2Cc2ccc(B(O)O)cc2)c(=O)[nH]1.Nc1nc2ncn(Cc3ccc(B(O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/2C12H12BN5O3/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)13(20)21;14-12-16-10-9(11(19)17-12)15-6-18(10)5-7-1-3-8(4-2-7)13(20)21/h2*1-4,6,20-21H,5H2,(H3,14,16,17,19)
InChIKeyQQKYIMUWQGVAHL-UHFFFAOYSA-N
MW570.14 g/mol
LogP-3.14
Rot. Bonds6

About [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid

[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid (PubChem CID 167651504) has the molecular formula C24H24B2N10O6 and a molecular weight of 570.14 g/mol. Its IUPAC name is [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
PubChem CID167651504
Molecular FormulaC24H24B2N10O6
Molecular Weight570.14 g/mol
Exact Mass570.21
IUPAC Name[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
SMILESNc1nc2c(ncn2Cc2ccc(B(O)O)cc2)c(=O)[nH]1.Nc1nc2ncn(Cc3ccc(B(O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/2C12H12BN5O3/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)13(20)21;14-12-16-10-9(11(19)17-12)15-6-18(10)5-7-1-3-8(4-2-7)13(20)21/h2*1-4,6,20-21H,5H2,(H3,14,16,17,19)
InChIKeyQQKYIMUWQGVAHL-UHFFFAOYSA-N
XLogP-3.14
TPSA260.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid with MolForge

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Related Compounds

[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
CID 136934341
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
CID 135778775

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid (CID 167651504) is [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid is Nc1nc2c(ncn2Cc2ccc(B(O)O)cc2)c(=O)[nH]1.Nc1nc2ncn(Cc3ccc(B(O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid?
The InChIKey is QQKYIMUWQGVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12BN5O3/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)13(20)21;14-12-16-10-9(11(19)17-12)15-6-18(10)5-7-1-3-8(4-2-7)13(20)21/h2*1-4,6,20-21H,5H2,(H3,14,16,17,19).
What are the key properties of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid?
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid has a molecular weight of 570.14 g/mol, XLogP of -3.14, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 167651504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).