[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate

C17H19N3O8 — CID 14803152

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESC#Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-5-11-13(16(18)24)19-7-20(11)17-15(27-10(4)23)14(26-9(3)22)12(28-17)6-25-8(2)21/h1,7,12,14-15,17H,6H2,2-4H3,(H2,18,24)/t12-,14-,15-,17-/m1/s1
InChIKeyIYUCIWAAWOPBLG-DNNBLBMLSA-N
MW393.35 g/mol
LogP-0.71
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 14803152) has the molecular formula C17H19N3O8 and a molecular weight of 393.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID14803152
Molecular FormulaC17H19N3O8
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESC#Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-5-11-13(16(18)24)19-7-20(11)17-15(27-10(4)23)14(26-9(3)22)12(28-17)6-25-8(2)21/h1,7,12,14-15,17H,6H2,2-4H3,(H2,18,24)/t12-,14-,15-,17-/m1/s1
InChIKeyIYUCIWAAWOPBLG-DNNBLBMLSA-N
XLogP-0.71
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 15280197
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,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(dimethylcarbamoylamino)imidazol-1-yl]oxolan-2-yl]methyl acetate
CID 22807407
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(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,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,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 14803152) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate is C#Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is IYUCIWAAWOPBLG-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H19N3O8/c1-5-11-13(16(18)24)19-7-20(11)17-15(27-10(4)23)14(26-9(3)22)12(28-17)6-25-8(2)21/h1,7,12,14-15,17H,6H2,2-4H3,(H2,18,24)/t12-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 393.35 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14803152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).