[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate

C53H86N4O9 — CID 164620760

IUPAC[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C53H86N4O9/c1-6-9-12-15-18-21-24-27-30-33-46(59)64-39-45(65-47(60)34-31-28-25-22-19-16-13-10-7-2)50(66-48(61)35-32-29-26-23-20-17-14-11-8-3)44(58)38-57-43-37-41(5)40(4)36-42(43)54-49-51(57)55-53(63)56-52(49)62/h36-37,44-45,50,58H,6-35,38-39H2,1-5H3,(H,56,62,63)/t44-,45+,50-/m1/s1
InChIKeyBWQJNEMWGGLVQC-YQIZERNISA-N
MW923.29 g/mol
LogP11.69
Rot. Bonds38

About [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate

[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate (PubChem CID 164620760) has the molecular formula C53H86N4O9 and a molecular weight of 923.29 g/mol. Its IUPAC name is [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate
PubChem CID164620760
Molecular FormulaC53H86N4O9
Molecular Weight923.29 g/mol
Exact Mass922.64
IUPAC Name[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C53H86N4O9/c1-6-9-12-15-18-21-24-27-30-33-46(59)64-39-45(65-47(60)34-31-28-25-22-19-16-13-10-7-2)50(66-48(61)35-32-29-26-23-20-17-14-11-8-3)44(58)38-57-43-37-41(5)40(4)36-42(43)54-49-51(57)55-53(63)56-52(49)62/h36-37,44-45,50,58H,6-35,38-39H2,1-5H3,(H,56,62,63)/t44-,45+,50-/m1/s1
InChIKeyBWQJNEMWGGLVQC-YQIZERNISA-N
XLogP11.69
TPSA179.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.29
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate?
The IUPAC name of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate (CID 164620760) is [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate.
What is the SMILES notation for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate?
The canonical SMILES for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate?
The InChIKey is BWQJNEMWGGLVQC-YQIZERNISA-N. The full InChI is InChI=1S/C53H86N4O9/c1-6-9-12-15-18-21-24-27-30-33-46(59)64-39-45(65-47(60)34-31-28-25-22-19-16-13-10-7-2)50(66-48(61)35-32-29-26-23-20-17-14-11-8-3)44(58)38-57-43-37-41(5)40(4)36-42(43)54-49-51(57)55-53(63)56-52(49)62/h36-37,44-45,50,58H,6-35,38-39H2,1-5H3,(H,56,62,63)/t44-,45+,50-/m1/s1.
What are the key properties of [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate?
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate has a molecular weight of 923.29 g/mol, XLogP of 11.69, 38 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3-di(dodecanoyloxy)-4-hydroxypentyl] dodecanoate is sourced from PubChem (CID 164620760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).