7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid

C20H26N4O8 — CID 87438252

IUPAC7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
SMILESCCC(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
InChIInChI=1S/C17H20N4O6.C3H6O2/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-2-3(4)5/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);2H2,1H3,(H,4,5)/t11-,12+,14-;/m1./s1
InChIKeyBGPHJNJZLPSVSV-LQDWTQKMSA-N
MW450.45 g/mol
LogP-1.24
Rot. Bonds6

About 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid

7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid (PubChem CID 87438252) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid.

Molecular Properties

Compound Name7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
PubChem CID87438252
Molecular FormulaC20H26N4O8
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
SMILESCCC(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
InChIInChI=1S/C17H20N4O6.C3H6O2/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-2-3(4)5/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);2H2,1H3,(H,4,5)/t11-,12+,14-;/m1./s1
InChIKeyBGPHJNJZLPSVSV-LQDWTQKMSA-N
XLogP-1.24
TPSA198.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid?
The IUPAC name of 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid (CID 87438252) is 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid.
What is the SMILES notation for 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid?
The canonical SMILES for 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid is CCC(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid?
The InChIKey is BGPHJNJZLPSVSV-LQDWTQKMSA-N. The full InChI is InChI=1S/C17H20N4O6.C3H6O2/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-2-3(4)5/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);2H2,1H3,(H,4,5)/t11-,12+,14-;/m1./s1.
What are the key properties of 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid?
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid has a molecular weight of 450.45 g/mol, XLogP of -1.24, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid is sourced from PubChem (CID 87438252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).