[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate

C20H26N4O8 — CID 159814452

IUPAC[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H26N4O8/c1-10(30-7-11-5-3-2-4-6-11)13(21)20(29)31-8-12-15(25)16(26)19(32-12)24-9-23-14(17(22)27)18(24)28/h2-6,9-10,12-13,15-16,19,25-26,28H,7-8,21H2,1H3,(H2,22,27)/t10-,12-,13+,15-,16-,19-/m1/s1
InChIKeyNLKZEIWWUJYPMK-JXBMMRTCSA-N
MW450.45 g/mol
LogP-1.22
Rot. Bonds9

About [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate

[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate (PubChem CID 159814452) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate
PubChem CID159814452
Molecular FormulaC20H26N4O8
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H26N4O8/c1-10(30-7-11-5-3-2-4-6-11)13(21)20(29)31-8-12-15(25)16(26)19(32-12)24-9-23-14(17(22)27)18(24)28/h2-6,9-10,12-13,15-16,19,25-26,28H,7-8,21H2,1H3,(H2,22,27)/t10-,12-,13+,15-,16-,19-/m1/s1
InChIKeyNLKZEIWWUJYPMK-JXBMMRTCSA-N
XLogP-1.22
TPSA192.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
CID 153301322
1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
(Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 135528861
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 163527065
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
CID 46876966
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxypent-1-ynyl)imidazole-4-carboxamide
CID 67922444
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate (CID 159814452) is [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate?
The InChIKey is NLKZEIWWUJYPMK-JXBMMRTCSA-N. The full InChI is InChI=1S/C20H26N4O8/c1-10(30-7-11-5-3-2-4-6-11)13(21)20(29)31-8-12-15(25)16(26)19(32-12)24-9-23-14(17(22)27)18(24)28/h2-6,9-10,12-13,15-16,19,25-26,28H,7-8,21H2,1H3,(H2,22,27)/t10-,12-,13+,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate?
[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate has a molecular weight of 450.45 g/mol, XLogP of -1.22, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate is sourced from PubChem (CID 159814452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).