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Basic Information
CAS No.: 67527-71-3
Name: Mildiomycin
Molecular Structure:
Molecular Structure of 67527-71-3 (Mildiomycin)
Formula: C19H30N8O9•H2O
Molecular Weight: 514.495
Density: 1.81g/cm3
Melting Point: >300° (monohydrate)
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Moderately toxic by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 309.86000
LogP: -2.30050
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Chemistry

Molecule structure of Mildiomycin (CAS NO.67527-71-3) :

IUPAC Name: 2-[6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[(2-amino-3-hydroxypropanoyl)amino]-3,
6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2,4-dihydroxypentanoic acid 
Molecular Weight: 514.4897 g/mol
Molecular Formula: C19H30N8O9 
Density: 1.81 g/cm3
Index of Refraction: 1.743
Molar Refractivity: 114.52 cm3
Molar Volume: 283.1 cm3
Polarizability: 45.4*10-24 cm3
Surface Tension: 93.2 dyne/cm
XLogP3-AA: -8.1
H-Bond Donor: 10
H-Bond Acceptor: 14
Rotatable Bond Count: 11
Tautomer Count: 12
Exact Mass: 514.213575
MonoIsotopic Mass: 514.213575
Topological Polar Surface Area: 306
Heavy Atom Count: 36
Complexity: 980
Canonical SMILES: C1=CC(OC(C1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO
InChI: InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)
InChIKey of Mildiomycin (CAS NO.67527-71-3) : QKJJCZYFXJCKRX-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1020mg/kg (1020mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S135, 1994.
mouse LD50 intravenous 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 
mouse LD50 oral 2500mg/kg (2500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 
mouse LD50 skin > 5gm/kg (5000mg/kg)   Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S135, 1994.
mouse LD50 subcutaneous 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 
rat LC50 inhalation 880mg/m3/4H (880mg/m3)   Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S135, 1994.
rat LD50 intraperitoneal 679mg/kg (679mg/kg)   Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S135, 1994.
rat LD50 intravenous 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 
rat LD50 oral 2500mg/kg (2500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 
rat LD50 skin > 5gm/kg (5000mg/kg)   Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S135, 1994.
rat LD50 subcutaneous 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 31, Pg. 519, 1978.
 

Safety Profile

Moderately toxic by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Mildiomycin (CAS NO.67527-71-3) is also called Antibiotic B-98891 ; B-98891 ; MIL ; 2(1H)-Pyrimidinone, 4-amino-1-(4-((2-amino-3-hydroxy-1-oxopropyl)amino)-9-((aminoiminomethyl)amino)-6-C-carboxy-2,3,4,7,9-pentadeoxy-alpha-L-talo-non-2-enopyranosyl)-5-(hydroxymethyl)-, (S)- .