12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane

C19H24N4O6 — CID 144555632

IUPAC12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane
SMILESCC.O=c1nc2n(CC[C@H](O)CCO)c3cc4c(cc3nc-2c(=O)[nH]1)OCCO4
InChIInChI=1S/C17H18N4O6.C2H6/c22-4-2-9(23)1-3-21-11-8-13-12(26-5-6-27-13)7-10(11)18-14-15(21)19-17(25)20-16(14)24;1-2/h7-9,22-23H,1-6H2,(H,20,24,25);1-2H3/t9-;/m0./s1
InChIKeySRFRRJQYVQXXKI-FVGYRXGTSA-N
MW404.42 g/mol
LogP0.52
Rot. Bonds5

About 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane

12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane (PubChem CID 144555632) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane.

Molecular Properties

Compound Name12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane
PubChem CID144555632
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane
SMILESCC.O=c1nc2n(CC[C@H](O)CCO)c3cc4c(cc3nc-2c(=O)[nH]1)OCCO4
InChIInChI=1S/C17H18N4O6.C2H6/c22-4-2-9(23)1-3-21-11-8-13-12(26-5-6-27-13)7-10(11)18-14-15(21)19-17(25)20-16(14)24;1-2/h7-9,22-23H,1-6H2,(H,20,24,25);1-2H3/t9-;/m0./s1
InChIKeySRFRRJQYVQXXKI-FVGYRXGTSA-N
XLogP0.52
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane
CID 144555654
12-[4,5-dihydroxy-2-(hydroxyamino)-3-oxopentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione
CID 91537079
N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide
CID 143941639
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
10-(2,5-dihydroxypentyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 59115245
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042
10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 91111076
8-(cyclopentylamino)-7-methyl-10-(3,4,5-trihydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91436234
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500

Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane?
The IUPAC name of 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane (CID 144555632) is 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane.
What is the SMILES notation for 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane?
The canonical SMILES for 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane is CC.O=c1nc2n(CC[C@H](O)CCO)c3cc4c(cc3nc-2c(=O)[nH]1)OCCO4.
What is the InChIKey of 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane?
The InChIKey is SRFRRJQYVQXXKI-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H18N4O6.C2H6/c22-4-2-9(23)1-3-21-11-8-13-12(26-5-6-27-13)7-10(11)18-14-15(21)19-17(25)20-16(14)24;1-2/h7-9,22-23H,1-6H2,(H,20,24,25);1-2H3/t9-;/m0./s1.
What are the key properties of 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane?
12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane has a molecular weight of 404.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane is sourced from PubChem (CID 144555632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).