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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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).