7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione

C17H20N4O7 — CID 135334531

IUPAC7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione
SMILESCc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=O)c1C
InChIInChI=1S/C17H20N4O7/c1-6-3-8-11(13(25)7(6)2)18-12-15(19-17(28)20-16(12)27)21(8)4-9(23)14(26)10(24)5-22/h3,9-10,14,22-24,26H,4-5H2,1-2H3,(H2,19,20,27,28)/t9-,10+,14-/m0/s1
InChIKeyXZWRWSBBYNYOOU-RBZYPMLTSA-N
MW392.37 g/mol
LogP-2.43
Rot. Bonds5

About 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione (PubChem CID 135334531) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione.

Molecular Properties

Compound Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione
PubChem CID135334531
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione
SMILESCc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=O)c1C
InChIInChI=1S/C17H20N4O7/c1-6-3-8-11(13(25)7(6)2)18-12-15(19-17(28)20-16(12)27)21(8)4-9(23)14(26)10(24)5-22/h3,9-10,14,22-24,26H,4-5H2,1-2H3,(H2,19,20,27,28)/t9-,10+,14-/m0/s1
InChIKeyXZWRWSBBYNYOOU-RBZYPMLTSA-N
XLogP-2.43
TPSA181.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
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 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione?
The IUPAC name of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione (CID 135334531) is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione.
What is the SMILES notation for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione?
The canonical SMILES for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione is Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=O)c1C.
What is the InChIKey of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione?
The InChIKey is XZWRWSBBYNYOOU-RBZYPMLTSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-6-3-8-11(13(25)7(6)2)18-12-15(19-17(28)20-16(12)27)21(8)4-9(23)14(26)10(24)5-22/h3,9-10,14,22-24,26H,4-5H2,1-2H3,(H2,19,20,27,28)/t9-,10+,14-/m0/s1.
What are the key properties of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione?
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione has a molecular weight of 392.37 g/mol, XLogP of -2.43, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,6-trione is sourced from PubChem (CID 135334531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).