12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione

C17H17N5O8 — CID 91537079

IUPAC12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione
SMILESO=C(C(O)CO)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc3c(cc21)OCCO3)NO
InChIInChI=1S/C17H17N5O8/c23-6-10(24)14(25)8(21-28)5-22-9-4-12-11(29-1-2-30-12)3-7(9)18-13-15(22)19-17(27)20-16(13)26/h3-4,8,10,21,23-24,28H,1-2,5-6H2,(H,20,26,27)
InChIKeyVYLNQMHWACWOCX-UHFFFAOYSA-N
MW419.35 g/mol
LogP-2.37
Rot. Bonds6

About 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione

12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione (PubChem CID 91537079) has the molecular formula C17H17N5O8 and a molecular weight of 419.35 g/mol. Its IUPAC name is 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione.

Molecular Properties

Compound Name12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione
PubChem CID91537079
Molecular FormulaC17H17N5O8
Molecular Weight419.35 g/mol
Exact Mass419.11
IUPAC Name12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione
SMILESO=C(C(O)CO)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc3c(cc21)OCCO3)NO
InChIInChI=1S/C17H17N5O8/c23-6-10(24)14(25)8(21-28)5-22-9-4-12-11(29-1-2-30-12)3-7(9)18-13-15(22)19-17(27)20-16(13)26/h3-4,8,10,21,23-24,28H,1-2,5-6H2,(H,20,26,27)
InChIKeyVYLNQMHWACWOCX-UHFFFAOYSA-N
XLogP-2.37
TPSA188.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione?
The IUPAC name of 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione (CID 91537079) is 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione.
What is the SMILES notation for 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione?
The canonical SMILES for 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione is O=C(C(O)CO)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc3c(cc21)OCCO3)NO.
What is the InChIKey of 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione?
The InChIKey is VYLNQMHWACWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O8/c23-6-10(24)14(25)8(21-28)5-22-9-4-12-11(29-1-2-30-12)3-7(9)18-13-15(22)19-17(27)20-16(13)26/h3-4,8,10,21,23-24,28H,1-2,5-6H2,(H,20,26,27).
What are the key properties of 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione?
12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione has a molecular weight of 419.35 g/mol, XLogP of -2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione is sourced from PubChem (CID 91537079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).