[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol

C12H9N5O3S — CID 63835316

IUPAC[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H9N5O3S/c18-4-7-1-2-9(8(3-7)17(19)20)21-12-10-11(14-5-13-10)15-6-16-12/h1-3,5-6,18H,4H2,(H,13,14,15,16)
InChIKeyFOZMXHNJURTQLI-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.90
Rot. Bonds4

About [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol

[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol (PubChem CID 63835316) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
PubChem CID63835316
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H9N5O3S/c18-4-7-1-2-9(8(3-7)17(19)20)21-12-10-11(14-5-13-10)15-6-16-12/h1-3,5-6,18H,4H2,(H,13,14,15,16)
InChIKeyFOZMXHNJURTQLI-UHFFFAOYSA-N
XLogP1.90
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol?
The IUPAC name of [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol (CID 63835316) is [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol.
What is the SMILES notation for [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol?
The canonical SMILES for [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol?
The InChIKey is FOZMXHNJURTQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-4-7-1-2-9(8(3-7)17(19)20)21-12-10-11(14-5-13-10)15-6-16-12/h1-3,5-6,18H,4H2,(H,13,14,15,16).
What are the key properties of [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol?
[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol has a molecular weight of 303.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol is sourced from PubChem (CID 63835316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).