sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

C17H23N4NaO9P+ — CID 133065634

IUPACsodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC(=O)NC(=O)C1N2.[Na+]
InChIInChI=1S/C17H23N4O9P.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;/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/t11-,12+,13?,14-;/m0./s1
InChIKeyXQHBIWZAXDRHMT-FLERZAFTSA-N
MW481.35 g/mol
LogP-4.25
Rot. Bonds7

About sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 133065634) has the molecular formula C17H23N4NaO9P+ and a molecular weight of 481.35 g/mol. Its IUPAC name is sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID133065634
Molecular FormulaC17H23N4NaO9P+
Molecular Weight481.35 g/mol
Exact Mass481.11
IUPAC Namesodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC(=O)NC(=O)C1N2.[Na+]
InChIInChI=1S/C17H23N4O9P.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;/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/t11-,12+,13?,14-;/m0./s1
InChIKeyXQHBIWZAXDRHMT-FLERZAFTSA-N
XLogP-4.25
TPSA201.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 5-4.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 133065634) is sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate is Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC(=O)NC(=O)C1N2.[Na+].
What is the InChIKey of sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is XQHBIWZAXDRHMT-FLERZAFTSA-N. The full InChI is InChI=1S/C17H23N4O9P.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;/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/t11-,12+,13?,14-;/m0./s1.
What are the key properties of sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 481.35 g/mol, XLogP of -4.25, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 133065634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).