[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate

C23H24N4O9 — CID 101065494

IUPAC[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C23H24N4O9/c1-9-6-14-15(7-10(9)2)27(20-17(24-14)21(31)26-23(32)25-20)22-19(36-13(5)30)18(35-12(4)29)16(8-33-22)34-11(3)28/h6-7,16,18-19,22H,8H2,1-5H3,(H,26,31,32)/t16-,18-,19-,22-/m1/s1
InChIKeyVOTKWDKQQOUAQF-WGQQHEPDSA-N
MW500.46 g/mol
LogP0.53
Rot. Bonds4

About [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate (PubChem CID 101065494) has the molecular formula C23H24N4O9 and a molecular weight of 500.46 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate
PubChem CID101065494
Molecular FormulaC23H24N4O9
Molecular Weight500.46 g/mol
Exact Mass500.15
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C23H24N4O9/c1-9-6-14-15(7-10(9)2)27(20-17(24-14)21(31)26-23(32)25-20)22-19(36-13(5)30)18(35-12(4)29)16(8-33-22)34-11(3)28/h6-7,16,18-19,22H,8H2,1-5H3,(H,26,31,32)/t16-,18-,19-,22-/m1/s1
InChIKeyVOTKWDKQQOUAQF-WGQQHEPDSA-N
XLogP0.53
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate (CID 101065494) is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate?
The InChIKey is VOTKWDKQQOUAQF-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H24N4O9/c1-9-6-14-15(7-10(9)2)27(20-17(24-14)21(31)26-23(32)25-20)22-19(36-13(5)30)18(35-12(4)29)16(8-33-22)34-11(3)28/h6-7,16,18-19,22H,8H2,1-5H3,(H,26,31,32)/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate has a molecular weight of 500.46 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate is sourced from PubChem (CID 101065494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).