6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine

C13H17ClN6O4 — CID 11057414

IUPAC6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine
SMILESCC(COC1CCCCO1)(n1cnc2c(Cl)nc(N)nc21)[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O4/c1-13(20(21)22,6-24-8-4-2-3-5-23-8)19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,2-6H2,1H3,(H2,15,17,18)
InChIKeyJBWVHEFEEWCBLG-UHFFFAOYSA-N
MW356.77 g/mol
LogP1.55
Rot. Bonds5

About 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine

6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine (PubChem CID 11057414) has the molecular formula C13H17ClN6O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine
PubChem CID11057414
Molecular FormulaC13H17ClN6O4
Molecular Weight356.77 g/mol
Exact Mass356.10
IUPAC Name6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine
SMILESCC(COC1CCCCO1)(n1cnc2c(Cl)nc(N)nc21)[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O4/c1-13(20(21)22,6-24-8-4-2-3-5-23-8)19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,2-6H2,1H3,(H2,15,17,18)
InChIKeyJBWVHEFEEWCBLG-UHFFFAOYSA-N
XLogP1.55
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine?
The IUPAC name of 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine (CID 11057414) is 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine is CC(COC1CCCCO1)(n1cnc2c(Cl)nc(N)nc21)[N+](=O)[O-].
What is the InChIKey of 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine?
The InChIKey is JBWVHEFEEWCBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O4/c1-13(20(21)22,6-24-8-4-2-3-5-23-8)19-7-16-9-10(14)17-12(15)18-11(9)19/h7-8H,2-6H2,1H3,(H2,15,17,18).
What are the key properties of 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine?
6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine has a molecular weight of 356.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine is sourced from PubChem (CID 11057414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).