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

C12H18N4O7 — CID 153301322

IUPAC[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O
InChIInChI=1S/C12H18N4O7/c1-4(13)12(21)22-2-5-7(17)8(18)11(23-5)16-3-15-6(9(14)19)10(16)20/h3-5,7-8,11,17-18,20H,2,13H2,1H3,(H2,14,19)/t4-,5+,7?,8+,11+/m0/s1
InChIKeyNBHJABMUXMBKRX-JTMZXYPRSA-N
MW330.30 g/mol
LogP-2.80
Rot. Bonds5

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

[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate (PubChem CID 153301322) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
PubChem CID153301322
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O
InChIInChI=1S/C12H18N4O7/c1-4(13)12(21)22-2-5-7(17)8(18)11(23-5)16-3-15-6(9(14)19)10(16)20/h3-5,7-8,11,17-18,20H,2,13H2,1H3,(H2,14,19)/t4-,5+,7?,8+,11+/m0/s1
InChIKeyNBHJABMUXMBKRX-JTMZXYPRSA-N
XLogP-2.80
TPSA183.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
[(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
(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
[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14076690
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxypent-1-ynyl)imidazole-4-carboxamide
CID 67922444
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,5R)-2,6-diamino-5-hydroxyhexanoate
CID 10221855
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 57276390
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate (CID 153301322) is [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O.
What is the InChIKey of [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate?
The InChIKey is NBHJABMUXMBKRX-JTMZXYPRSA-N. The full InChI is InChI=1S/C12H18N4O7/c1-4(13)12(21)22-2-5-7(17)8(18)11(23-5)16-3-15-6(9(14)19)10(16)20/h3-5,7-8,11,17-18,20H,2,13H2,1H3,(H2,14,19)/t4-,5+,7?,8+,11+/m0/s1.
What are the key properties of [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate?
[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate has a molecular weight of 330.30 g/mol, XLogP of -2.80, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 153301322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).