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

C24H27N7O6 — CID 160631403

IUPAC[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESC=Nc1nc2c(nc(/N=N/c3ccc(CC)cc3)n2[C@@H]2O[C@H](CC)[C@H](OC(C)=O)C2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C24H27N7O6/c1-6-14-8-10-15(11-9-14)29-30-24-26-17-20(27-23(25-5)28-21(17)34)31(24)22-19(36-13(4)33)18(35-12(3)32)16(7-2)37-22/h8-11,16,18-19,22H,5-7H2,1-4H3,(H,27,28,34)/b30-29+/t16-,18+,19?,22-/m1/s1
InChIKeySMFRNAFFJWKPMD-GJHYPVPESA-N
MW509.52 g/mol
LogP3.60
Rot. Bonds8

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

[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 160631403) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)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-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
PubChem CID160631403
Molecular FormulaC24H27N7O6
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESC=Nc1nc2c(nc(/N=N/c3ccc(CC)cc3)n2[C@@H]2O[C@H](CC)[C@H](OC(C)=O)C2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C24H27N7O6/c1-6-14-8-10-15(11-9-14)29-30-24-26-17-20(27-23(25-5)28-21(17)34)31(24)22-19(36-13(4)33)18(35-12(3)32)16(7-2)37-22/h8-11,16,18-19,22H,5-7H2,1-4H3,(H,27,28,34)/b30-29+/t16-,18+,19?,22-/m1/s1
InChIKeySMFRNAFFJWKPMD-GJHYPVPESA-N
XLogP3.60
TPSA162.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-ethylphenyl)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-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 160631403) is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is C=Nc1nc2c(nc(/N=N/c3ccc(CC)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-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is SMFRNAFFJWKPMD-GJHYPVPESA-N. The full InChI is InChI=1S/C24H27N7O6/c1-6-14-8-10-15(11-9-14)29-30-24-26-17-20(27-23(25-5)28-21(17)34)31(24)22-19(36-13(4)33)18(35-12(3)32)16(7-2)37-22/h8-11,16,18-19,22H,5-7H2,1-4H3,(H,27,28,34)/b30-29+/t16-,18+,19?,22-/m1/s1.
What are the key properties of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 509.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 160631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).