API0233056

Pafolacianine Sodium

Pacritinib Citrate is an anticancer drug (JAK2 inhibitor).

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Molecular Weight (g/mol)

1414.4
Molecular Formula

C61H63N9Na4O17S4
InChI

InChI=1S/C61H67N9O17S4.4Na/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55;;;;/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86);;;;/q;4*+1/p-4/t48-;;;;/m0..../s1
InChIKey

LRVBSDMJFVZFHH-NFVAJSDSSA-J
SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)[O-])NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
IUPAC Name

tetrasodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
Exact Mass (Da)

1413.2815534
Monoisotopic Mass (Da)

1413.2815534

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