8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane

C17H21ClN4O4 — CID 144555654

IUPAC8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane
SMILESCC.O=c1nc2n(CC[C@H](O)CCO)c3cc(Cl)ccc3nc-2c(=O)[nH]1
InChIInChI=1S/C15H15ClN4O4.C2H6/c16-8-1-2-10-11(7-8)20(5-3-9(22)4-6-21)13-12(17-10)14(23)19-15(24)18-13;1-2/h1-2,7,9,21-22H,3-6H2,(H,19,23,24);1-2H3/t9-;/m0./s1
InChIKeyCYZJYPAUPVFKHF-FVGYRXGTSA-N
MW380.83 g/mol
LogP1.40
Rot. Bonds5

About 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane

8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane (PubChem CID 144555654) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane.

Molecular Properties

Compound Name8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane
PubChem CID144555654
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane
SMILESCC.O=c1nc2n(CC[C@H](O)CCO)c3cc(Cl)ccc3nc-2c(=O)[nH]1
InChIInChI=1S/C15H15ClN4O4.C2H6/c16-8-1-2-10-11(7-8)20(5-3-9(22)4-6-21)13-12(17-10)14(23)19-15(24)18-13;1-2/h1-2,7,9,21-22H,3-6H2,(H,19,23,24);1-2H3/t9-;/m0./s1
InChIKeyCYZJYPAUPVFKHF-FVGYRXGTSA-N
XLogP1.40
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

12-[(3S)-3,5-dihydroxypentyl]-8,9-dihydro-[1,4]benzodioxino[6,7-g]pteridine-2,4-dione;ethane
CID 144555632
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-[3-(4-chlorophenyl)pentyl]-7-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 53491758
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042
7,8-dimethyl-10-(3-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 87408696
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-[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
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136

Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane?
The IUPAC name of 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane (CID 144555654) is 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane.
What is the SMILES notation for 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane?
The canonical SMILES for 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane is CC.O=c1nc2n(CC[C@H](O)CCO)c3cc(Cl)ccc3nc-2c(=O)[nH]1.
What is the InChIKey of 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane?
The InChIKey is CYZJYPAUPVFKHF-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H15ClN4O4.C2H6/c16-8-1-2-10-11(7-8)20(5-3-9(22)4-6-21)13-12(17-10)14(23)19-15(24)18-13;1-2/h1-2,7,9,21-22H,3-6H2,(H,19,23,24);1-2H3/t9-;/m0./s1.
What are the key properties of 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane?
8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane has a molecular weight of 380.83 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-[(3S)-3,5-dihydroxypentyl]benzo[g]pteridine-2,4-dione;ethane is sourced from PubChem (CID 144555654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).