2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine

C16H18N6O2S — CID 25222135

IUPAC2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine
SMILESCCCCSc1nc(N)c2ncn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C16H18N6O2S/c1-2-3-8-25-16-19-14(17)13-15(20-16)21(10-18-13)9-11-6-4-5-7-12(11)22(23)24/h4-7,10H,2-3,8-9H2,1H3,(H2,17,19,20)
InChIKeyGBOXDYOWNOSXDP-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.26
Rot. Bonds7

About 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine

2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine (PubChem CID 25222135) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine
PubChem CID25222135
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine
SMILESCCCCSc1nc(N)c2ncn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C16H18N6O2S/c1-2-3-8-25-16-19-14(17)13-15(20-16)21(10-18-13)9-11-6-4-5-7-12(11)22(23)24/h4-7,10H,2-3,8-9H2,1H3,(H2,17,19,20)
InChIKeyGBOXDYOWNOSXDP-UHFFFAOYSA-N
XLogP3.26
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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5-nitro-6-pentylsulfanylpyridin-2-amine
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CID 58636935
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
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1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
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3-nitro-2-octylsulfanylpyridine
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CID 67057977

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine?
The IUPAC name of 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine (CID 25222135) is 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine?
The canonical SMILES for 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine is CCCCSc1nc(N)c2ncn(Cc3ccccc3[N+](=O)[O-])c2n1.
What is the InChIKey of 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine?
The InChIKey is GBOXDYOWNOSXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-2-3-8-25-16-19-14(17)13-15(20-16)21(10-18-13)9-11-6-4-5-7-12(11)22(23)24/h4-7,10H,2-3,8-9H2,1H3,(H2,17,19,20).
What are the key properties of 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine?
2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine has a molecular weight of 358.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine is sourced from PubChem (CID 25222135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).