methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate

C19H23N3O10 — CID 14132882

IUPACmethyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\c1c(C(N)=O)ncn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23N3O10/c1-9(23)29-7-13-16(30-10(2)24)17(31-11(3)25)19(32-13)22-8-21-15(18(20)27)12(22)5-6-14(26)28-4/h5-6,8,13,16-17,19H,7H2,1-4H3,(H2,20,27)/b6-5-/t13-,16-,17-,19-/m1/s1
InChIKeyOZRHKTNGSWVHOX-WDWGMXAXSA-N
MW453.40 g/mol
LogP-0.51
Rot. Bonds8

About methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate

methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate (PubChem CID 14132882) has the molecular formula C19H23N3O10 and a molecular weight of 453.40 g/mol. Its IUPAC name is methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate
PubChem CID14132882
Molecular FormulaC19H23N3O10
Molecular Weight453.40 g/mol
Exact Mass453.14
IUPAC Namemethyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\c1c(C(N)=O)ncn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23N3O10/c1-9(23)29-7-13-16(30-10(2)24)17(31-11(3)25)19(32-13)22-8-21-15(18(20)27)12(22)5-6-14(26)28-4/h5-6,8,13,16-17,19H,7H2,1-4H3,(H2,20,27)/b6-5-/t13-,16-,17-,19-/m1/s1
InChIKeyOZRHKTNGSWVHOX-WDWGMXAXSA-N
XLogP-0.51
TPSA175.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(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,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(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-[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
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of 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) is methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate is COC(=O)/C=C\c1c(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 methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate?
The InChIKey is OZRHKTNGSWVHOX-WDWGMXAXSA-N. The full InChI is InChI=1S/C19H23N3O10/c1-9(23)29-7-13-16(30-10(2)24)17(31-11(3)25)19(32-13)22-8-21-15(18(20)27)12(22)5-6-14(26)28-4/h5-6,8,13,16-17,19H,7H2,1-4H3,(H2,20,27)/b6-5-/t13-,16-,17-,19-/m1/s1.
What are the key properties of methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate?
methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate has a molecular weight of 453.40 g/mol, XLogP of -0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 14132882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).