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β-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-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-

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Name

β-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-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-

EINECS N/A
CAS No. 59456-70-1 Density 1.646 g/cm3
PSA 250.32000 LogP -2.38600
Solubility N/A Melting Point N/A
Formula C20H25N5O10 Boiling Point N/A
Molecular Weight 495.446 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 59456-70-1 (NIKKOMYCIN Z) Hazard Symbols IrritantXi
Synonyms

2,4(1H,3H)-Pyrimidinedione, 1-[5-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxobutyl]amino]-5-deoxy-β-D-ribo-hexofuranuronosyl]-;(R)-[(S)-(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy-pyridin-2-yl)-3-methyl-butyrylamino]-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-acetic acid;Nikkomycin Z;(S)-2-((2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido)-2-((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)acetic acid;

Article Data 2

β-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-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)- Specification

The β-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-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, with the CAS registry number 59456-70-1, is also known as 2,4(1H,3H)-Pyrimidinedione, 1-[5-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxobutyl]amino]-5-deoxy-β-D-ribo-hexofuranuronosyl]-. It belongs to the product categories of Antifungal Glycobiology; Inhibitors Antibiotics; Peptidyl NucleosidesMore...Close...; Inhibitors and Substrates; Peptidyl Nucleosides; Antibiotics; Antibiotics A to; Antibiotics N-SAntibiotics; AntifungalAntibiotics; Chemical Structure Class; Inhibits an EnzymeAntibiotics; Interferes with Cell Wall SynthesisAntibiotics; Mechanism of Action; Spectrum of Activity. This chemical's molecular formula is C20H25N5O10 and molecular weight is 495.44. What's more, its systematic name is (2S)-{[(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethanoic acid (non-pre ferred name). Its classification codes are: Anti-Infective Agents; Antibiotics, antifungal; Antifungal Agents; Drug / Therapeutic Agent; Enzyme inhibitors.

Physical properties of β-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-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)- are: (1)# of Rule of 5 Violations: 2 ; (2)#H bond acceptors: 15; (3)#H bond donors: 9; (4)#Freely Rotating Bonds: 13; (5)Polar Surface Area: 149.51 Å2; (6)Index of Refraction: 1.678; (7)Molar Refractivity: 113.53 cm3; (8)Molar Volume: 300.9 cm3; (9)Polarizability: 45.01×10-24cm3; (10)Surface Tension: 99 dyne/cm; (11)Density: 1.646 g/cm3.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ncc(O)cc1)[C@H]3O[C@@H](N\2C(=O)NC(=O)/C=C/2)[C@H](O)[C@@H]3O
(2)Std. InChI: InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
(3)Std. InChIKey: WWJFFVUVFNBJTN-VHDFTHOZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intravenous > 250mg/kg (250mg/kg)   Agricultural and Biological Chemistry. Vol. 44, Pg. 1709, 1980.

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