sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate

C17H20N4NaO9P — CID 78759336

IUPACsodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate
SMILESCc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.[Na+]
InChIInChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1
InChIKeyOHSHFZJLPYLRIP-BMZHGHOISA-M
MW478.33 g/mol
LogP-4.82
Rot. Bonds7

About sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate

sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate (PubChem CID 78759336) has the molecular formula C17H20N4NaO9P and a molecular weight of 478.33 g/mol. Its IUPAC name is sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate.

Molecular Properties

Compound Namesodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate
PubChem CID78759336
Molecular FormulaC17H20N4NaO9P
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC Namesodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate
SMILESCc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.[Na+]
InChIInChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1
InChIKeyOHSHFZJLPYLRIP-BMZHGHOISA-M
XLogP-4.82
TPSA211.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 5-4.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Riboflavin
CID 493570
Flavin Mononucleotide
CID 643976
Riboflavin monophosphate
CID 710
Riboflavin 5'-phosphate sodium dihydrate
CID 23687712
Riboflavin sodium phosphate
CID 23666409
7,8-dimethyl-10-((2R,3R,4S)-2,3,4,5-tetrahydroxypentyl)benzo(g)pteridine-2,4(3H,10H)-dione
CID 6759
Flavin mononucleotide semiquinone
CID 8965
Hyflavin
CID 1072
Riboflavin 5'-phosphate, sodium
CID 656596
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 23278764
Riboflavin cyclic-4',5'-phosphate
CID 11026517
Riboflavin sodium
CID 76964699

Frequently Asked Questions

What is the IUPAC name of sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate?
The IUPAC name of sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate (CID 78759336) is sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate.
What is the SMILES notation for sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate?
The canonical SMILES for sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate is Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.[Na+].
What is the InChIKey of sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate?
The InChIKey is OHSHFZJLPYLRIP-BMZHGHOISA-M. The full InChI is InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1.
What are the key properties of sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate?
sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate has a molecular weight of 478.33 g/mol, XLogP of -4.82, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate is sourced from PubChem (CID 78759336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).