[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

C23H25N7O7 — CID 158093803

IUPAC[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESC=Nc1nc2c(nc(/N=N/c3ccc(OC)cc3)n2[C@@H]2O[C@H](CC)[C@H](OC(C)=O)C2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C23H25N7O7/c1-6-15-17(35-11(2)31)18(36-12(3)32)21(37-15)30-19-16(20(33)27-22(24-4)26-19)25-23(30)29-28-13-7-9-14(34-5)10-8-13/h7-10,15,17-18,21H,4,6H2,1-3,5H3,(H,26,27,33)/b29-28+/t15-,17+,18?,21-/m1/s1
InChIKeyGXGLYCYAEIINBG-NOXCMJHESA-N
MW511.50 g/mol
LogP3.05
Rot. Bonds8

About [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 158093803) has the molecular formula C23H25N7O7 and a molecular weight of 511.50 g/mol. Its IUPAC name is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
PubChem CID158093803
Molecular FormulaC23H25N7O7
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESC=Nc1nc2c(nc(/N=N/c3ccc(OC)cc3)n2[C@@H]2O[C@H](CC)[C@H](OC(C)=O)C2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C23H25N7O7/c1-6-15-17(35-11(2)31)18(36-12(3)32)21(37-15)30-19-16(20(33)27-22(24-4)26-19)25-23(30)29-28-13-7-9-14(34-5)10-8-13/h7-10,15,17-18,21H,4,6H2,1-3,5H3,(H,26,27,33)/b29-28+/t15-,17+,18?,21-/m1/s1
InChIKeyGXGLYCYAEIINBG-NOXCMJHESA-N
XLogP3.05
TPSA171.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 158093803) is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is C=Nc1nc2c(nc(/N=N/c3ccc(OC)cc3)n2[C@@H]2O[C@H](CC)[C@H](OC(C)=O)C2OC(C)=O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is GXGLYCYAEIINBG-NOXCMJHESA-N. The full InChI is InChI=1S/C23H25N7O7/c1-6-15-17(35-11(2)31)18(36-12(3)32)21(37-15)30-19-16(20(33)27-22(24-4)26-19)25-23(30)29-28-13-7-9-14(34-5)10-8-13/h7-10,15,17-18,21H,4,6H2,1-3,5H3,(H,26,27,33)/b29-28+/t15-,17+,18?,21-/m1/s1.
What are the key properties of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 511.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 158093803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).