[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate

C18H23N5O8 — CID 22807407

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2NC(=O)N(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N5O8/c1-9(24)28-7-13-14(29-10(2)25)15(30-11(3)26)17(31-13)23-8-20-12(6-19)16(23)21-18(27)22(4)5/h8,13-15,17H,7H2,1-5H3,(H,21,27)/t13-,14-,15-,17-/m1/s1
InChIKeyGFVNBNCHWDRYKA-KCYZZUKISA-N
MW437.41 g/mol
LogP0.17
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 22807407) has the molecular formula C18H23N5O8 and a molecular weight of 437.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate
PubChem CID22807407
Molecular FormulaC18H23N5O8
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2NC(=O)N(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N5O8/c1-9(24)28-7-13-14(29-10(2)25)15(30-11(3)26)17(31-13)23-8-20-12(6-19)16(23)21-18(27)22(4)5/h8,13-15,17H,7H2,1-5H3,(H,21,27)/t13-,14-,15-,17-/m1/s1
InChIKeyGFVNBNCHWDRYKA-KCYZZUKISA-N
XLogP0.17
TPSA162.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 53375611
[(2R,3S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 59600113
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 177270370
[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
CID 58021118
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 69199181

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate (CID 22807407) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2NC(=O)N(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is GFVNBNCHWDRYKA-KCYZZUKISA-N. The full InChI is InChI=1S/C18H23N5O8/c1-9(24)28-7-13-14(29-10(2)25)15(30-11(3)26)17(31-13)23-8-20-12(6-19)16(23)21-18(27)22(4)5/h8,13-15,17H,7H2,1-5H3,(H,21,27)/t13-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 437.41 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22807407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).