[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate

C17H22FN7O6 — CID 54278308

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C(=O)CN=[N+]=[N-])c2N=CN(C)C)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22FN7O6/c1-9(26)29-6-12-15(30-10(2)27)13(18)17(31-12)25-8-20-14(11(28)5-22-23-19)16(25)21-7-24(3)4/h7-8,12-13,15,17H,5-6H2,1-4H3/t12-,13-,15-,17-/m1/s1
InChIKeyROZJDQIQOMEAPP-GKLJAUDBSA-N
MW439.40 g/mol
LogP1.33
Rot. Bonds9

About [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate (PubChem CID 54278308) has the molecular formula C17H22FN7O6 and a molecular weight of 439.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate
PubChem CID54278308
Molecular FormulaC17H22FN7O6
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C(=O)CN=[N+]=[N-])c2N=CN(C)C)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22FN7O6/c1-9(26)29-6-12-15(30-10(2)27)13(18)17(31-12)25-8-20-14(11(28)5-22-23-19)16(25)21-7-24(3)4/h7-8,12-13,15,17H,5-6H2,1-4H3/t12-,13-,15-,17-/m1/s1
InChIKeyROZJDQIQOMEAPP-GKLJAUDBSA-N
XLogP1.33
TPSA161.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
CID 23253541
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 177270370
[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 173346476
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 14803152
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate
CID 14132882
[(2R,5R)-3,4-diacetyloxy-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 158778735

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate (CID 54278308) is [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(C(=O)CN=[N+]=[N-])c2N=CN(C)C)[C@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The InChIKey is ROZJDQIQOMEAPP-GKLJAUDBSA-N. The full InChI is InChI=1S/C17H22FN7O6/c1-9(26)29-6-12-15(30-10(2)27)13(18)17(31-12)25-8-20-14(11(28)5-22-23-19)16(25)21-7-24(3)4/h7-8,12-13,15,17H,5-6H2,1-4H3/t12-,13-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate has a molecular weight of 439.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 54278308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).