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Basic Information
CAS No.: 95056-36-3
Name: N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C
Molecular Structure:
Molecular Structure of 95056-36-3 (N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C)
Formula: C23H25N5O7S2
Molecular Weight: 547.60
Synonyms: Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-[[2-[(4-nitrophenyl)dithio]ethyl]amino]-,(1aS,8R,8aR,8bS)- (9CI);Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-[[2-[(4-nitrophenyl)dithio]ethyl]amino]-,[1aS-(1aa,8b,8aa,8ba)]-;BMS 181174;BMY 25067;
Density: 1.57g/cm3
Boiling Point: 777.9 °C at 760 mmHg
Flash Point: 424.3 °C
PSA: 229.32000
LogP: 3.20950
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Specification

The N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C ,its cas register number is 95056-36-3.It also can be called as [1aS-(1aalpha,8beta,8aalpha,8balpha)]-8-(Carbamoyloxymethyl)-8a-methoxy-5-methyl-6-[2-(4-nitrophenyldisulfanyl)ethylamino]-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione and the Systematic name about this chemicals is [(1aS,8S,8aR,8bS)-8a-methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate .This chemical has better antitumor activity than mitomycin C.

Following are the chemical properties about N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C :(1)#H bond acceptors: 12; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 11; (4)Polar Surface Area: 178.82 Å2; (5)Index of Refraction: 1.718; (6)Molar Refractivity: 136.85 cm3; (7)Molar Volume: 347 cm3; (8)Polarizability: 54.25 10-24cm3; (9)Surface Tension: 83.1 dyne/cm; (10)Enthalpy of Vaporization: 113.21 kJ/mol; (11)Vapour Pressure: 3.86E-24 mmHg at 25°C

This chemicals can be described computed from structure:
(1)Canonical SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]
(2)Isomeric SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]
(3)InChI: InChI=1S/C23H25N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)/t14-,15+,21+,23-/m1/s1
(4)InChIKey: ZNDJOCJUBZZAMN-USYHLRJESA-N