ISDA: 9T0A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSP

IUPAC Name: [(1~{S})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21

InChI: InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H

InChI Key: FWQHNLCNFPYBCA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H15 O8 P

Molecular weight: 426.313

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{S})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/t21-/m0/s1
InChIKey	InChI	1.06	QWBZNOKUBXSLRE-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C@@]24OC(=O)c5ccccc45)c1
SMILES	CACTVS	3.385	COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C]24OC(=O)c5ccccc45)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)Oc3cc(ccc3[C@]24c5ccccc5C(=O)O4)OP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)Oc3cc(ccc3C24c5ccccc5C(=O)O4)OP(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	26369089
ZINC	ZINC000015020131