CAS No.59456-70-1,NIKKOMYCIN Z Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	59456-70-1
Name:	NIKKOMYCIN Z
Article Data:	2

Formula:	C₂₀H₂₅N₅O₁₀
Molecular Weight:	495.446
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;
Density:	1.646 g/cm³
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	250.32000
LogP:	-2.38600

Total:17 Page 1 of 1 1

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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.