3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)

C27H19N5O12 — CID 91164150

IUPAC3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)
SMILESCOC(=O)c1ncc2cc(O)cnc2c1O.COC(=O)c1ncc2cc(O)cnc2c1O.O=C1OC(=O)c2ncc(O)cc21
InChIInChI=1S/2C10H8N2O4.C7H3NO4/c2*1-16-10(15)8-9(14)7-5(3-11-8)2-6(13)4-12-7;9-3-1-4-5(8-2-3)7(11)12-6(4)10/h2*2-4,13-14H,1H3;1-2,9H
InChIKeyYLEZHTJAPHASDV-UHFFFAOYSA-N
MW605.47 g/mol
LogP1.75
Rot. Bonds2

About 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)

3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate) (PubChem CID 91164150) has the molecular formula C27H19N5O12 and a molecular weight of 605.47 g/mol. Its IUPAC name is 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate).

Molecular Properties

Compound Name3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)
PubChem CID91164150
Molecular FormulaC27H19N5O12
Molecular Weight605.47 g/mol
Exact Mass605.10
IUPAC Name3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)
SMILESCOC(=O)c1ncc2cc(O)cnc2c1O.COC(=O)c1ncc2cc(O)cnc2c1O.O=C1OC(=O)c2ncc(O)cc21
InChIInChI=1S/2C10H8N2O4.C7H3NO4/c2*1-16-10(15)8-9(14)7-5(3-11-8)2-6(13)4-12-7;9-3-1-4-5(8-2-3)7(11)12-6(4)10/h2*2-4,13-14H,1H3;1-2,9H
InChIKeyYLEZHTJAPHASDV-UHFFFAOYSA-N
XLogP1.75
TPSA261.57 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.47
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)?
The IUPAC name of 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate) (CID 91164150) is 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate).
What is the SMILES notation for 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)?
The canonical SMILES for 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate) is COC(=O)c1ncc2cc(O)cnc2c1O.COC(=O)c1ncc2cc(O)cnc2c1O.O=C1OC(=O)c2ncc(O)cc21.
What is the InChIKey of 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)?
The InChIKey is YLEZHTJAPHASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2O4.C7H3NO4/c2*1-16-10(15)8-9(14)7-5(3-11-8)2-6(13)4-12-7;9-3-1-4-5(8-2-3)7(11)12-6(4)10/h2*2-4,13-14H,1H3;1-2,9H.
What are the key properties of 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate)?
3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate) has a molecular weight of 605.47 g/mol, XLogP of 1.75, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyfuro[3,4-b]pyridine-5,7-dione;bis(methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate) is sourced from PubChem (CID 91164150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).