sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione

C17H19N4NaO6 — CID 76964699

IUPACsodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione
SMILESCc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Na+]
InChIInChI=1S/C17H20N4O6.Na/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;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/q;+1/p-1/t11-,12+,14-;/m0./s1
InChIKeyYXJHJCDOUFKMBG-BMZHGHOISA-M
MW398.35 g/mol
LogP-5.09
Rot. Bonds5

About sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione

sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione (PubChem CID 76964699) has the molecular formula C17H19N4NaO6 and a molecular weight of 398.35 g/mol. Its IUPAC name is sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione
PubChem CID76964699
Molecular FormulaC17H19N4NaO6
Molecular Weight398.35 g/mol
Exact Mass398.12
IUPAC Namesodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione
SMILESCc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Na+]
InChIInChI=1S/C17H20N4O6.Na/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;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/q;+1/p-1/t11-,12+,14-;/m0./s1
InChIKeyYXJHJCDOUFKMBG-BMZHGHOISA-M
XLogP-5.09
TPSA159.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 5-5.09
H-Bond Donors ≤ 54
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 sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione?
The IUPAC name of sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione (CID 76964699) is sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione.
What is the SMILES notation for sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione?
The canonical SMILES for sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione is Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Na+].
What is the InChIKey of sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione?
The InChIKey is YXJHJCDOUFKMBG-BMZHGHOISA-M. The full InChI is InChI=1S/C17H20N4O6.Na/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;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/q;+1/p-1/t11-,12+,14-;/m0./s1.
What are the key properties of sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione?
sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione has a molecular weight of 398.35 g/mol, XLogP of -5.09, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione is sourced from PubChem (CID 76964699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).