7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione

C28H40N4O6 — CID 139248212

About 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione (PubChem CID 139248212) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione.

Molecular Properties

• Compound Name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
• PubChem CID: 139248212
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
• SMILES: C=CCCCCCCCCCn1c(=O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(C)c(C)cc3nc-2c1=O
• InChI: InChI=1S/C28H40N4O6/c1-4-5-6-7-8-9-10-11-12-13-31-27(37)24-26(30-28(31)38)32(16-22(34)25(36)23(35)17-33)21-15-19(3)18(2)14-20(21)29-24/h4,14-15,22-23,25,33-36H,1,5-13,16-17H2,2-3H3/t22-,23+,25-/m0/s1
• InChIKey: RAPSOCINJLBPIR-ARNLJNQMSA-N
• XLogP: 2.06
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione?

The IUPAC name of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione (CID 139248212) is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione.

What is the SMILES notation for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione?

The canonical SMILES for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione is C=CCCCCCCCCCn1c(=O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(C)c(C)cc3nc-2c1=O.

What is the InChIKey of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione?

The InChIKey is RAPSOCINJLBPIR-ARNLJNQMSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-4-5-6-7-8-9-10-11-12-13-31-27(37)24-26(30-28(31)38)32(16-22(34)25(36)23(35)17-33)21-15-19(3)18(2)14-20(21)29-24/h4,14-15,22-23,25,33-36H,1,5-13,16-17H2,2-3H3/t22-,23+,25-/m0/s1.

What are the key properties of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione?

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione has a molecular weight of 528.65 g/mol, XLogP of 2.06, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 139248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).