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168287-12-5 | 1,3-Naphthalenedisulfonic acid, 7,7'-[carbonylbis[imino(1-methyl-1H-pyrazole-3,5-diyl)carbonylimino(1-methyl-1H-pyrrole-4,2-diyl)carbonylimino]]bis-, tetrasodium salt (9CI)
CAS No: 168287-12-5 Catalog No: AG001Y02 MDL No:
Product Description
Catalog Number:
AG001Y02
Chemical Name:
1,3-Naphthalenedisulfonic acid, 7,7'-[carbonylbis[imino(1-methyl-1H-pyrazole-3,5-diyl)carbonylimino(1-methyl-1H-pyrrole-4,2-diyl)carbonylimino]]bis-, tetrasodium salt (9CI)
CAS Number:
168287-12-5
Molecular Formula:
C43H34N12Na4O17S4
Molecular Weight:
1211.0193
IUPAC Name:
7-[[4-[[5-[[5-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-2-methylpyrazole-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
InChI:
InChI=1S/C43H38N12O17S4/c1-52-19-25(13-31(52)39(56)44-23-7-5-21-9-27(73(61,62)63)15-35(29(21)11-23)75(67,68)69)46-41(58)33-17-37(50-54(33)3)48-43(60)49-38-18-34(55(4)51-38)42(59)47-26-14-32(53(2)20-26)40(57)45-24-8-6-22-10-28(74(64,65)66)16-36(30(22)12-24)76(70,71)72/h5-20H,1-4H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,48,49,50,51,60)
InChI Key:
GCGPRGWDXASILB-UHFFFAOYSA-N
SMILES:
O=C(Nc1nn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C)Nc1nn(c(c1)C(=O)Nc1cn(c(c1)C(=O)Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+]
Properties
Complexity:
2490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1122.136g/mol
Formal Charge:
0
Heavy Atom Count:
76
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
1123.084g/mol
Monoisotopic Mass:
1122.136g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
454A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
Literature
| Title | Journal |
|---|---|
| Novel sulfonated and phosphonated analogs of distamycin which inhibit the replication of HIV. | Antiviral research 19950801 |
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