4-(4-aminopteridin-6-yl)benzene-1,2-diol

C12H9N5O2 — CID 135750219

IUPAC4-(4-aminopteridin-6-yl)benzene-1,2-diol
SMILESNc1ncnc2ncc(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C12H9N5O2/c13-11-10-12(16-5-15-11)14-4-7(17-10)6-1-2-8(18)9(19)3-6/h1-5,18-19H,(H2,13,14,15,16)
InChIKeyMNHHWAUMHIWPLO-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.08
Rot. Bonds1

About 4-(4-aminopteridin-6-yl)benzene-1,2-diol

4-(4-aminopteridin-6-yl)benzene-1,2-diol (PubChem CID 135750219) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(4-aminopteridin-6-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(4-aminopteridin-6-yl)benzene-1,2-diol
PubChem CID135750219
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(4-aminopteridin-6-yl)benzene-1,2-diol
SMILESNc1ncnc2ncc(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C12H9N5O2/c13-11-10-12(16-5-15-11)14-4-7(17-10)6-1-2-8(18)9(19)3-6/h1-5,18-19H,(H2,13,14,15,16)
InChIKeyMNHHWAUMHIWPLO-UHFFFAOYSA-N
XLogP1.08
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopteridin-6-yl)benzene-1,2-diol?
The IUPAC name of 4-(4-aminopteridin-6-yl)benzene-1,2-diol (CID 135750219) is 4-(4-aminopteridin-6-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(4-aminopteridin-6-yl)benzene-1,2-diol?
The canonical SMILES for 4-(4-aminopteridin-6-yl)benzene-1,2-diol is Nc1ncnc2ncc(-c3ccc(O)c(O)c3)nc12.
What is the InChIKey of 4-(4-aminopteridin-6-yl)benzene-1,2-diol?
The InChIKey is MNHHWAUMHIWPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-11-10-12(16-5-15-11)14-4-7(17-10)6-1-2-8(18)9(19)3-6/h1-5,18-19H,(H2,13,14,15,16).
What are the key properties of 4-(4-aminopteridin-6-yl)benzene-1,2-diol?
4-(4-aminopteridin-6-yl)benzene-1,2-diol has a molecular weight of 255.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopteridin-6-yl)benzene-1,2-diol is sourced from PubChem (CID 135750219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).