(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid

C17H18N4O7 — CID 102092133

IUPAC(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O)c2cc1C
InChIInChI=1S/C17H18N4O7/c1-6-3-8-9(4-7(6)2)21(5-10(22)12(23)13(24)16(26)27)14-11(18-8)15(25)20-17(28)19-14/h3-4,10,12-13,22-24H,5H2,1-2H3,(H,26,27)(H,20,25,28)/t10-,12-,13-/m1/s1
InChIKeyZHEHPTDHYQQKJR-RAIGVLPGSA-N
MW390.35 g/mol
LogP-1.63
Rot. Bonds5

About (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid

(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid (PubChem CID 102092133) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid.

Molecular Properties

Compound Name(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
PubChem CID102092133
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC Name(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O)c2cc1C
InChIInChI=1S/C17H18N4O7/c1-6-3-8-9(4-7(6)2)21(5-10(22)12(23)13(24)16(26)27)14-11(18-8)15(25)20-17(28)19-14/h3-4,10,12-13,22-24H,5H2,1-2H3,(H,26,27)(H,20,25,28)/t10-,12-,13-/m1/s1
InChIKeyZHEHPTDHYQQKJR-RAIGVLPGSA-N
XLogP-1.63
TPSA178.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid?
The IUPAC name of (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid (CID 102092133) is (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid.
What is the SMILES notation for (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid?
The canonical SMILES for (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O)c2cc1C.
What is the InChIKey of (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid?
The InChIKey is ZHEHPTDHYQQKJR-RAIGVLPGSA-N. The full InChI is InChI=1S/C17H18N4O7/c1-6-3-8-9(4-7(6)2)21(5-10(22)12(23)13(24)16(26)27)14-11(18-8)15(25)20-17(28)19-14/h3-4,10,12-13,22-24H,5H2,1-2H3,(H,26,27)(H,20,25,28)/t10-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid?
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid has a molecular weight of 390.35 g/mol, XLogP of -1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid is sourced from PubChem (CID 102092133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).