3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione

C29H35BrN4O10 — CID 118077456

About 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione

3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione (PubChem CID 118077456) has the molecular formula C29H35BrN4O10 and a molecular weight of 679.52 g/mol. Its IUPAC name is 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione.

Molecular Properties

• Compound Name: 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione
• PubChem CID: 118077456
• Molecular Formula: C29H35BrN4O10
• Molecular Weight: 679.52 g/mol
• Exact Mass: 678.15
• IUPAC Name: 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione
• SMILES: CC(=O)c1c(C(C(C)=O)(C(C)=O)C(C)=O)c(C)cc2nc3c(=O)n(CCCCBr)c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c12
• InChI: InChI=1S/C29H35BrN4O10/c1-13-10-18-24(21(14(2)36)22(13)29(15(3)37,16(4)38)17(5)39)34(11-19(40)25(42)20(41)12-35)26-23(31-18)27(43)33(28(44)32-26)9-7-6-8-30/h10,19-20,25,35,40-42H,6-9,11-12H2,1-5H3/t19-,20+,25-/m1/s1
• InChIKey: UWSOBMNTIBMHHU-OHUGHZGNSA-N
• XLogP: -0.18
• TPSA: 218.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.52
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione?

The IUPAC name of 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione (CID 118077456) is 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione.

What is the SMILES notation for 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione?

The canonical SMILES for 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione is CC(=O)c1c(C(C(C)=O)(C(C)=O)C(C)=O)c(C)cc2nc3c(=O)n(CCCCBr)c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c12.

What is the InChIKey of 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione?

The InChIKey is UWSOBMNTIBMHHU-OHUGHZGNSA-N. The full InChI is InChI=1S/C29H35BrN4O10/c1-13-10-18-24(21(14(2)36)22(13)29(15(3)37,16(4)38)17(5)39)34(11-19(40)25(42)20(41)12-35)26-23(31-18)27(43)33(28(44)32-26)9-7-6-8-30/h10,19-20,25,35,40-42H,6-9,11-12H2,1-5H3/t19-,20+,25-/m1/s1.

What are the key properties of 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione?

3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione has a molecular weight of 679.52 g/mol, XLogP of -0.18, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-3-[9-acetyl-3-(4-bromobutyl)-7-methyl-2,4-dioxo-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-8-yl]pentane-2,4-dione is sourced from PubChem (CID 118077456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).