2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one

C27H22N5O+ — CID 135423370

IUPAC2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21N5O/c28-27-29-25-24(26(33)30-27)31(15-18-9-11-20-5-1-3-7-22(20)13-18)17-32(25)16-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,17H,15-16H2,(H2-,28,29,30,33)/p+1
InChIKeyJTRHECLXNJCEMT-UHFFFAOYSA-O
MW432.51 g/mol
LogP4.00
Rot. Bonds4

About 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one

2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one (PubChem CID 135423370) has the molecular formula C27H22N5O+ and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one
PubChem CID135423370
Molecular FormulaC27H22N5O+
Molecular Weight432.51 g/mol
Exact Mass432.18
IUPAC Name2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21N5O/c28-27-29-25-24(26(33)30-27)31(15-18-9-11-20-5-1-3-7-22(20)13-18)17-32(25)16-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,17H,15-16H2,(H2-,28,29,30,33)/p+1
InChIKeyJTRHECLXNJCEMT-UHFFFAOYSA-O
XLogP4.00
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide
CID 135530624
2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
CID 136602707
[2-[[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 137247459
[[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid
CID 137247473
1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 86719619
[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid
CID 162012566
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
3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide
CID 158250813
[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 148692240
4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 123994343
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one (CID 135423370) is 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.
What is the InChIKey of 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one?
The InChIKey is JTRHECLXNJCEMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21N5O/c28-27-29-25-24(26(33)30-27)31(15-18-9-11-20-5-1-3-7-22(20)13-18)17-32(25)16-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,17H,15-16H2,(H2-,28,29,30,33)/p+1.
What are the key properties of 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one?
2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one has a molecular weight of 432.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one is sourced from PubChem (CID 135423370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).