[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate

C41H60N4O10 — CID 154720356

About [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate

[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate (PubChem CID 154720356) has the molecular formula C41H60N4O10 and a molecular weight of 768.95 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
• PubChem CID: 154720356
• Molecular Formula: C41H60N4O10
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.43
• IUPAC Name: [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC[C@H](OC(=O)C(C)(C)CC)[C@H](OC(=O)C(C)(C)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)C(C)(C)CC
• InChI: InChI=1S/C41H60N4O10/c1-15-38(7,8)33(47)52-22-28(54-35(49)40(11,12)17-3)30(55-36(50)41(13,14)18-4)27(53-34(48)39(9,10)16-2)21-45-26-20-24(6)23(5)19-25(26)42-29-31(45)43-37(51)44-32(29)46/h19-20,27-28,30H,15-18,21-22H2,1-14H3,(H,44,46,51)/t27-,28+,30-/m1/s1
• InChIKey: ROKRMXXBYVFNDP-OYKXOOMRSA-N
• XLogP: 6.22
• TPSA: 185.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate?

The IUPAC name of [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate (CID 154720356) is [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate?

The canonical SMILES for [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC[C@H](OC(=O)C(C)(C)CC)[C@H](OC(=O)C(C)(C)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)C(C)(C)CC.

What is the InChIKey of [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate?

The InChIKey is ROKRMXXBYVFNDP-OYKXOOMRSA-N. The full InChI is InChI=1S/C41H60N4O10/c1-15-38(7,8)33(47)52-22-28(54-35(49)40(11,12)17-3)30(55-36(50)41(13,14)18-4)27(53-34(48)39(9,10)16-2)21-45-26-20-24(6)23(5)19-25(26)42-29-31(45)43-37(51)44-32(29)46/h19-20,27-28,30H,15-18,21-22H2,1-14H3,(H,44,46,51)/t27-,28+,30-/m1/s1.

What are the key properties of [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate?

[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate has a molecular weight of 768.95 g/mol, XLogP of 6.22, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 154720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).