ISDA: 2BIH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MTV

IUPAC Name: (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2c1N[C@H]1C=CCO[C@H]1N2

InChI: InChI=1S/C9H10N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h1-2,4-5,9,12H,3H2,(H2,10,11,13,14)/t5-,9+/m0/s1

InChI Key: KYLBHGTUADEEAG-SSDLBLMSSA-N

Physiochemical Descriptor:

Formula: C10 H13 Mo N5 O8 P S2

Molecular weight: 522.283

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 6

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonooxy)methyl]-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridine-6,7-bis(thiolato)-kappa~2~S~6~,S~7~]hydroxido(oxido)molybdenum
OpenEye OEToolkits	3.1.0.0	[(1~{R})-5-azanyl-13-oxidanyl-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{5}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1OC2NC=3N=C(N)NC(=O)C=3NC2C=2S[Mo](O)(=O)SC=21
InChI	InChI	1.06	InChI=1S/C10H14N5O6PS2.Mo.H2O.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;/q;+3;;/p-3/t2-,3+,9-;;;/m1.../s1
InChIKey	InChI	1.06	IVGLLNHMAKMFMU-JSUDGWJLSA-K
SMILES_CANONICAL	CACTVS	3.385	NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)S4)C(=O)N1
SMILES	CACTVS	3.385	NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)S4)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(C1C2=C(C3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(S2)O)OP(=O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(S2)O)OP(=O)(O)O