9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine

C12H12ClN5O2 — CID 56666355

IUPAC9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine
SMILESO=[N+]([O-])c1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1
InChIInChI=1S/C12H12ClN5O2/c13-10-9-11(16-12(15-10)18(19)20)17(5-14-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1
InChIKeyJIRYOXVXWXPDMJ-XLPZGREQSA-N
MW293.71 g/mol
LogP2.75
Rot. Bonds2

About 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine (PubChem CID 56666355) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine.

Molecular Properties

Compound Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine
PubChem CID56666355
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine
SMILESO=[N+]([O-])c1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1
InChIInChI=1S/C12H12ClN5O2/c13-10-9-11(16-12(15-10)18(19)20)17(5-14-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1
InChIKeyJIRYOXVXWXPDMJ-XLPZGREQSA-N
XLogP2.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine?
The IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine (CID 56666355) is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine.
What is the SMILES notation for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine?
The canonical SMILES for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine is O=[N+]([O-])c1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1.
What is the InChIKey of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine?
The InChIKey is JIRYOXVXWXPDMJ-XLPZGREQSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-10-9-11(16-12(15-10)18(19)20)17(5-14-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1.
What are the key properties of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine?
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine has a molecular weight of 293.71 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine is sourced from PubChem (CID 56666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).