6-azido-9-(4-methoxyphenyl)sulfonylpurine

C12H9N7O3S — CID 71499285

IUPAC6-azido-9-(4-methoxyphenyl)sulfonylpurine
SMILESCOc1ccc(S(=O)(=O)n2cnc3c(N=[N+]=[N-])ncnc32)cc1
InChIInChI=1S/C12H9N7O3S/c1-22-8-2-4-9(5-3-8)23(20,21)19-7-16-10-11(17-18-13)14-6-15-12(10)19/h2-7H,1H3
InChIKeyVDGYSHVZYXPYBP-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.01
Rot. Bonds4

About 6-azido-9-(4-methoxyphenyl)sulfonylpurine

6-azido-9-(4-methoxyphenyl)sulfonylpurine (PubChem CID 71499285) has the molecular formula C12H9N7O3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-azido-9-(4-methoxyphenyl)sulfonylpurine.

Molecular Properties

Compound Name6-azido-9-(4-methoxyphenyl)sulfonylpurine
PubChem CID71499285
Molecular FormulaC12H9N7O3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name6-azido-9-(4-methoxyphenyl)sulfonylpurine
SMILESCOc1ccc(S(=O)(=O)n2cnc3c(N=[N+]=[N-])ncnc32)cc1
InChIInChI=1S/C12H9N7O3S/c1-22-8-2-4-9(5-3-8)23(20,21)19-7-16-10-11(17-18-13)14-6-15-12(10)19/h2-7H,1H3
InChIKeyVDGYSHVZYXPYBP-UHFFFAOYSA-N
XLogP2.01
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
1-(4-methoxyphenyl)sulfonyl-4-(trifluoromethyl)imidazole
CID 178035218
1-(2-azidoethylsulfonyl)-4-methoxybenzene
CID 61396962
1-(4-methoxyphenyl)sulfonylpyrazol-3-amine
CID 110867998
1-(4-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 871651
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 140775758
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
[4-[[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]sulfonyl]phenyl]methanol
CID 164807043

Frequently Asked Questions

What is the IUPAC name of 6-azido-9-(4-methoxyphenyl)sulfonylpurine?
The IUPAC name of 6-azido-9-(4-methoxyphenyl)sulfonylpurine (CID 71499285) is 6-azido-9-(4-methoxyphenyl)sulfonylpurine.
What is the SMILES notation for 6-azido-9-(4-methoxyphenyl)sulfonylpurine?
The canonical SMILES for 6-azido-9-(4-methoxyphenyl)sulfonylpurine is COc1ccc(S(=O)(=O)n2cnc3c(N=[N+]=[N-])ncnc32)cc1.
What is the InChIKey of 6-azido-9-(4-methoxyphenyl)sulfonylpurine?
The InChIKey is VDGYSHVZYXPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O3S/c1-22-8-2-4-9(5-3-8)23(20,21)19-7-16-10-11(17-18-13)14-6-15-12(10)19/h2-7H,1H3.
What are the key properties of 6-azido-9-(4-methoxyphenyl)sulfonylpurine?
6-azido-9-(4-methoxyphenyl)sulfonylpurine has a molecular weight of 331.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-9-(4-methoxyphenyl)sulfonylpurine is sourced from PubChem (CID 71499285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).