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

C18H14N6O4 — CID 135485500

IUPAC4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
SMILESNc1nc(N)c2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc2n1
InChIInChI=1S/C18H14N6O4/c19-16-15-17(24-18(20)23-16)22-14(8-2-4-10(26)12(28)6-8)13(21-15)7-1-3-9(25)11(27)5-7/h1-6,25-28H,(H4,19,20,22,23,24)
InChIKeyUALXDORCKXAHJH-UHFFFAOYSA-N
MW378.35 g/mol
LogP1.74
Rot. Bonds2

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

4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol (PubChem CID 135485500) has the molecular formula C18H14N6O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
PubChem CID135485500
Molecular FormulaC18H14N6O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol
SMILESNc1nc(N)c2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc2n1
InChIInChI=1S/C18H14N6O4/c19-16-15-17(24-18(20)23-16)22-14(8-2-4-10(26)12(28)6-8)13(21-15)7-1-3-9(25)11(27)5-7/h1-6,25-28H,(H4,19,20,22,23,24)
InChIKeyUALXDORCKXAHJH-UHFFFAOYSA-N
XLogP1.74
TPSA184.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol (CID 135485500) is 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol is Nc1nc(N)c2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc2n1.
What is the InChIKey of 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
The InChIKey is UALXDORCKXAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4/c19-16-15-17(24-18(20)23-16)22-14(8-2-4-10(26)12(28)6-8)13(21-15)7-1-3-9(25)11(27)5-7/h1-6,25-28H,(H4,19,20,22,23,24).
What are the key properties of 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol?
4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol has a molecular weight of 378.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diamino-7-(3,4-dihydroxyphenyl)pteridin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 135485500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).