sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one

C22H25N5NaO10P — CID 122690119

About sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one

sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one (PubChem CID 122690119) has the molecular formula C22H25N5NaO10P and a molecular weight of 573.43 g/mol. Its IUPAC name is sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one.

Molecular Properties

• Compound Name: sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one
• PubChem CID: 122690119
• Molecular Formula: C22H25N5NaO10P
• Molecular Weight: 573.43 g/mol
• Exact Mass: 573.12
• IUPAC Name: sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O=c1cc[nH]cc1.[Na+]
• InChI: InChI=1S/C17H21N4O9P.C5H5NO.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;7-5-1-3-6-4-2-5;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);1-4H,(H,6,7);/q;;+1/p-1/t11-,12+,14-;;/m0../s1
• InChIKey: OBLOBCSUVCYKHL-APQIITSESA-M
• XLogP: -4.86
• TPSA: 243.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one?

The IUPAC name of sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one (CID 122690119) is sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one.

What is the SMILES notation for sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one?

The canonical SMILES for sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O=c1cc[nH]cc1.[Na+].

What is the InChIKey of sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one?

The InChIKey is OBLOBCSUVCYKHL-APQIITSESA-M. The full InChI is InChI=1S/C17H21N4O9P.C5H5NO.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;7-5-1-3-6-4-2-5;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);1-4H,(H,6,7);/q;;+1/p-1/t11-,12+,14-;;/m0../s1.

What are the key properties of sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one?

sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one has a molecular weight of 573.43 g/mol, XLogP of -4.86, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one is sourced from PubChem (CID 122690119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).