[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

C17H21N4O11P-2 — CID 155926116

IUPAC[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILESCc1cc2c(cc1C)N(OO)c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(32-27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-33(28,29)30/h3-4,11-12,14,22-24,27H,5-6H2,1-2H3,(H2,28,29,30)(H2,18,19,25,26)/p-2/t11-,12+,14-/m0/s1
InChIKeySMYOLUWJGSPWQL-SCRDCRAPSA-L
MW488.35 g/mol
LogP-2.40
Rot. Bonds8

About [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate (PubChem CID 155926116) has the molecular formula C17H21N4O11P-2 and a molecular weight of 488.35 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
PubChem CID155926116
Molecular FormulaC17H21N4O11P-2
Molecular Weight488.35 g/mol
Exact Mass488.10
IUPAC Name[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILESCc1cc2c(cc1C)N(OO)c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(32-27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-33(28,29)30/h3-4,11-12,14,22-24,27H,5-6H2,1-2H3,(H2,28,29,30)(H2,18,19,25,26)/p-2/t11-,12+,14-/m0/s1
InChIKeySMYOLUWJGSPWQL-SCRDCRAPSA-L
XLogP-2.40
TPSA234.77 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.35
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The IUPAC name of [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate (CID 155926116) is [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate.
What is the SMILES notation for [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The canonical SMILES for [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate is Cc1cc2c(cc1C)N(OO)c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The InChIKey is SMYOLUWJGSPWQL-SCRDCRAPSA-L. The full InChI is InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(32-27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-33(28,29)30/h3-4,11-12,14,22-24,27H,5-6H2,1-2H3,(H2,28,29,30)(H2,18,19,25,26)/p-2/t11-,12+,14-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate has a molecular weight of 488.35 g/mol, XLogP of -2.40, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate is sourced from PubChem (CID 155926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).