(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C108H97F8N9O54 — CID 158303280

About (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158303280) has the molecular formula C108H97F8N9O54 and a molecular weight of 2536.96 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158303280
• Molecular Formula: C108H97F8N9O54
• Molecular Weight: 2536.96 g/mol
• Exact Mass: 2535.50
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C#CCc1cc(=O)oc2c(C(F)F)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.C#CCc1cc(=O)oc2c(CF)c(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12.C#CCc1cc(=O)oc2c(CF)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(C(F)F)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(CF)c(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(CF)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C19H16F2O9.2C19H17FO9.C17H15F2N3O9.2C17H16FN3O9/c1-2-3-7-6-10(22)29-15-8(7)4-5-9(11(15)17(20)21)28-19-14(25)12(23)13(24)16(30-19)18(26)27;2*1-2-3-8-6-12(21)28-16-9(8)4-5-11(10(16)7-20)27-19-15(24)13(22)14(23)17(29-19)18(25)26;18-15(19)9-7(29-17-12(26)10(24)11(25)14(31-17)16(27)28)2-1-6-5(4-21-22-20)3-8(23)30-13(6)9;2*18-4-8-9(28-17-13(25)11(23)12(24)15(30-17)16(26)27)2-1-7-6(5-20-21-19)3-10(22)29-14(7)8/h1,4-6,12-14,16-17,19,23-25H,3H2,(H,26,27);2*1,4-6,13-15,17,19,22-24H,3,7H2,(H,25,26);1-3,10-12,14-15,17,24-26H,4H2,(H,27,28);2*1-3,11-13,15,17,23-25H,4-5H2,(H,26,27)/t12-,13-,14+,16-,19+;13-,14-,15+,17-,19+;;10-,11-,12+,14-,17+;11-,12-,13+,15-,17+;/m00.00./s1
• InChIKey: GMTJKFGMMCTOLR-KOBOBVPKSA-N
• XLogP: 1.10
• TPSA: 1026.24 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 51
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.96
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158303280) is (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C#CCc1cc(=O)oc2c(C(F)F)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.C#CCc1cc(=O)oc2c(CF)c(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12.C#CCc1cc(=O)oc2c(CF)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(C(F)F)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(CF)c(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12.[N-]=[N+]=NCc1cc(=O)oc2c(CF)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GMTJKFGMMCTOLR-KOBOBVPKSA-N. The full InChI is InChI=1S/C19H16F2O9.2C19H17FO9.C17H15F2N3O9.2C17H16FN3O9/c1-2-3-7-6-10(22)29-15-8(7)4-5-9(11(15)17(20)21)28-19-14(25)12(23)13(24)16(30-19)18(26)27;2*1-2-3-8-6-12(21)28-16-9(8)4-5-11(10(16)7-20)27-19-15(24)13(22)14(23)17(29-19)18(25)26;18-15(19)9-7(29-17-12(26)10(24)11(25)14(31-17)16(27)28)2-1-6-5(4-21-22-20)3-8(23)30-13(6)9;2*18-4-8-9(28-17-13(25)11(23)12(24)15(30-17)16(26)27)2-1-7-6(5-20-21-19)3-10(22)29-14(7)8/h1,4-6,12-14,16-17,19,23-25H,3H2,(H,26,27);2*1,4-6,13-15,17,19,22-24H,3,7H2,(H,25,26);1-3,10-12,14-15,17,24-26H,4H2,(H,27,28);2*1-3,11-13,15,17,23-25H,4-5H2,(H,26,27)/t12-,13-,14+,16-,19+;13-,14-,15+,17-,19+;;10-,11-,12+,14-,17+;11-,12-,13+,15-,17+;/m00.00./s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2536.96 g/mol, XLogP of 1.10, 33 rotatable bonds, 24 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(difluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-(azidomethyl)-8-(fluoromethyl)-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(difluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[8-(fluoromethyl)-2-oxo-4-prop-2-ynylchromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158303280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).