4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol

C18H13N5O4 — CID 135492555

IUPAC4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
SMILESNc1ncnc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C18H13N5O4/c19-17-16-18(21-7-20-17)23-15(9-2-4-11(25)13(27)6-9)14(22-16)8-1-3-10(24)12(26)5-8/h1-7,24-27H,(H2,19,20,21,23)
InChIKeyIZXPMKCEKYRZFR-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.16
Rot. Bonds2

About 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol

4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol (PubChem CID 135492555) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
PubChem CID135492555
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
SMILESNc1ncnc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc12
InChIInChI=1S/C18H13N5O4/c19-17-16-18(21-7-20-17)23-15(9-2-4-11(25)13(27)6-9)14(22-16)8-1-3-10(24)12(26)5-8/h1-7,24-27H,(H2,19,20,21,23)
InChIKeyIZXPMKCEKYRZFR-UHFFFAOYSA-N
XLogP2.16
TPSA158.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol (CID 135492555) is 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol is Nc1ncnc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc12.
What is the InChIKey of 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The InChIKey is IZXPMKCEKYRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c19-17-16-18(21-7-20-17)23-15(9-2-4-11(25)13(27)6-9)14(22-16)8-1-3-10(24)12(26)5-8/h1-7,24-27H,(H2,19,20,21,23).
What are the key properties of 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol has a molecular weight of 363.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 135492555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).