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Depositor: KEGG
External ID: C08495

Molecular Weight	483.33834 [g/mol]
Molecular Formula	C15H21N3O15
XLogP3-AA	-2.2
H-Bond Donor	2
H-Bond Acceptor	15
Rotatable Bond Count	13
Tautomer Count	8
Exact Mass	483.097267
MonoIsotopic Mass	483.097267
Topological Polar Surface Area	258
Heavy Atom Count	33
Formal Charge	0
Complexity	742
Isotope Atom Count	0
Defined Atom StereoCenter Count	5
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,
6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Canonical SMILES: C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=
O)[O-])O)O
Isomeric SMILES: C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+]
(=O)[O-])OC(=O)CC[N+](=O)[O-])O)O
InChI: InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)
2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,
12-,13+,14-,15+/m1/s1
InChIKey: CNURKUNYCXCBEK-WMNSZERYSA-N

SID 10688   
CID 100274   
Related Substances:

Similar Substances: 82 Links

CAS: 1400-11-9
KNApSAcK: C00001543