Basic information
- CAS
120796-21-6- Standard SMILES
CC(C(N)C(=O)NC(C(=O)O)C1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cn1- InChIKey
NVRDDWVSOKPQFQ-UHFFFAOYSA-N- Molecular formula
- C20H25N5O10
- Average molar mass
- 495.4 g/mol
- Monoisotopic mass
- 495.16014201
Names & identifiers
- Preferred name
- 2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
- IUPAC
- 2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
- English name
- Nikkomycin pseudo-Z
- Molecular formula
- C20H25N5O10
- Molecular weight
- 495.44
Names & synonyms
NSC6293802-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic acidSCHEMBL29885060NSC-6293802-((2-Amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl)amino)-3,6-anhydro-2-deoxy-6-(2,4-dihydroxy-5-pyrimidinyl)hexonic acid2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridyl)-3-methyl-butanoyl]amino]-2-[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acidNikkomycin pseudo-Zβ-D-Allofuranuronic acid, 5-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxobutyl]amino]-1,5-dideoxy-1-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- (9CI)
Database identifiers
- CAS
120796-21-6- PubChem CID
- 149074
Properties
Computed structural properties
- XLogP
- -6.1
- Topological polar surface area
- 254 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 884
Physicochemical properties
- Density
- 1.63 · 1.630±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.701 · 2.701±0.10(predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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