2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one

C9H12Cl2N8O — CID 135580215

IUPAC2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(/N=N/N(CCCl)CCCl)[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h1-4H2,(H4,12,13,14,15,16,20)/b18-17+
InChIKeyZAJPRAXGLCMMKP-ISLYRVAYSA-N
MW319.16 g/mol
LogP1.01
Rot. Bonds6

About 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one

2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one (PubChem CID 135580215) has the molecular formula C9H12Cl2N8O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one
PubChem CID135580215
Molecular FormulaC9H12Cl2N8O
Molecular Weight319.16 g/mol
Exact Mass318.05
IUPAC Name2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(/N=N/N(CCCl)CCCl)[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h1-4H2,(H4,12,13,14,15,16,20)/b18-17+
InChIKeyZAJPRAXGLCMMKP-ISLYRVAYSA-N
XLogP1.01
TPSA128.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-azido-1,7-dihydropurin-6-one
CID 135406871
8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one
CID 135531899
[4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)diazenyl]phenyl]arsonic acid
CID 135470148
6-amino-8-[(E)-[ethyl(2-hydroxyethyl)amino]diazenyl]-1,7-dihydropurin-2-one
CID 137309429
8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione
CID 137309375
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
8-(dimethylaminodiazenyl)-1,7-dihydropurin-6-one
CID 137241497
(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 135742599
2-amino-8-phenylmethoxy-1,7-dihydropurin-6-one;hydrochloride
CID 136934360
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
2-amino-8-(2-methoxy-2-methylpropyl)-1,7-dihydropurin-6-one
CID 136680651
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one (CID 135580215) is 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one is Nc1nc2nc(/N=N/N(CCCl)CCCl)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one?
The InChIKey is ZAJPRAXGLCMMKP-ISLYRVAYSA-N. The full InChI is InChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h1-4H2,(H4,12,13,14,15,16,20)/b18-17+.
What are the key properties of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one?
2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one has a molecular weight of 319.16 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135580215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).