2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid

C18H20N6O5 — CID 53324335

IUPAC2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C18H20N6O5/c1-2-3-4-8-19-18-21-16-15(20-11-23(16)10-14(25)26)17(22-18)29-13-7-5-6-12(9-13)24(27)28/h5-7,9,11H,2-4,8,10H2,1H3,(H,25,26)(H,19,21,22)
InChIKeyZHBCHDYGYPMLMO-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.21
Rot. Bonds10

About 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid

2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53324335) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53324335
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C18H20N6O5/c1-2-3-4-8-19-18-21-16-15(20-11-23(16)10-14(25)26)17(22-18)29-13-7-5-6-12(9-13)24(27)28/h5-7,9,11H,2-4,8,10H2,1H3,(H,25,26)(H,19,21,22)
InChIKeyZHBCHDYGYPMLMO-UHFFFAOYSA-N
XLogP3.21
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid (CID 53324335) is 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is ZHBCHDYGYPMLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-2-3-4-8-19-18-21-16-15(20-11-23(16)10-14(25)26)17(22-18)29-13-7-5-6-12(9-13)24(27)28/h5-7,9,11H,2-4,8,10H2,1H3,(H,25,26)(H,19,21,22).
What are the key properties of 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 400.40 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-nitrophenoxy)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53324335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).