7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate

C17H21N4O12PS — CID 4631218

IUPAC7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate
SMILESCc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2CC(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)
InChIKeyZLPUGFBBLGQWBS-UHFFFAOYSA-N
MW536.41 g/mol
LogP-3.41
Rot. Bonds8

About 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate

7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate (PubChem CID 4631218) has the molecular formula C17H21N4O12PS and a molecular weight of 536.41 g/mol. Its IUPAC name is 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate.

Molecular Properties

Compound Name7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate
PubChem CID4631218
Molecular FormulaC17H21N4O12PS
Molecular Weight536.41 g/mol
Exact Mass536.06
IUPAC Name7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate
SMILESCc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2CC(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)
InChIKeyZLPUGFBBLGQWBS-UHFFFAOYSA-N
XLogP-3.41
TPSA256.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 5-3.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate?
The IUPAC name of 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate (CID 4631218) is 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate.
What is the SMILES notation for 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate?
The canonical SMILES for 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate is Cc1cc2c(cc1C)[n+](S(=O)(=O)[O-])c1c(=O)[nH]c(=O)nc-1n2CC(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate?
The InChIKey is ZLPUGFBBLGQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32).
What are the key properties of 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate?
7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate has a molecular weight of 536.41 g/mol, XLogP of -3.41, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate is sourced from PubChem (CID 4631218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).