[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate

C23H30N4O7 — CID 23519622

IUPAC[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H30N4O7/c1-14(34-22(29)15-11-16(31-4)19(33-6)17(12-15)32-5)9-7-8-10-27-21(28)18-20(24-13-25(18)2)26(3)23(27)30/h11-14H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyQODBGBUDEJMWSI-CQSZACIVSA-N
MW474.51 g/mol
LogP1.88
Rot. Bonds10

About [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 23519622) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID23519622
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H30N4O7/c1-14(34-22(29)15-11-16(31-4)19(33-6)17(12-15)32-5)9-7-8-10-27-21(28)18-20(24-13-25(18)2)26(3)23(27)30/h11-14H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyQODBGBUDEJMWSI-CQSZACIVSA-N
XLogP1.88
TPSA115.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate (CID 23519622) is [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is QODBGBUDEJMWSI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-14(34-22(29)15-11-16(31-4)19(33-6)17(12-15)32-5)9-7-8-10-27-21(28)18-20(24-13-25(18)2)26(3)23(27)30/h11-14H,7-10H2,1-6H3/t14-/m1/s1.
What are the key properties of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 474.51 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 23519622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).