9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C22H21Cl3N6O13P2 — CID 153319299

About 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 153319299) has the molecular formula C22H21Cl3N6O13P2 and a molecular weight of 745.75 g/mol. Its IUPAC name is 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 153319299
• Molecular Formula: C22H21Cl3N6O13P2
• Molecular Weight: 745.75 g/mol
• Exact Mass: 743.97
• IUPAC Name: 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)O[C@H]1C2O)O[C@H]3n1c(Cl)nc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H21Cl3N6O13P2/c23-7-1-9-10(2-8(7)24)31(22(25)29-9)21-17-15(33)12(42-21)4-40-45(35,36)43-16-14(32)11(3-39-46(37,38)44-17)41-20(16)30-6-28-13-18(30)26-5-27-19(13)34/h1-2,5-6,11-12,14-17,20-21,32-33H,3-4H2,(H,35,36)(H,37,38)(H,26,27,34)/t11-,12-,14?,15+,16+,17?,20-,21-/m1/s1
• InChIKey: BXERJPCEDXDNBE-BVPPTRNOSA-N
• XLogP: 1.66
• TPSA: 251.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.75
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 153319299) is 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)O[C@H]1C2O)O[C@H]3n1c(Cl)nc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is BXERJPCEDXDNBE-BVPPTRNOSA-N. The full InChI is InChI=1S/C22H21Cl3N6O13P2/c23-7-1-9-10(2-8(7)24)31(22(25)29-9)21-17-15(33)12(42-21)4-40-45(35,36)43-16-14(32)11(3-39-46(37,38)44-17)41-20(16)30-6-28-13-18(30)26-5-27-19(13)34/h1-2,5-6,11-12,14-17,20-21,32-33H,3-4H2,(H,35,36)(H,37,38)(H,26,27,34)/t11-,12-,14?,15+,16+,17?,20-,21-/m1/s1.

What are the key properties of 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 745.75 g/mol, XLogP of 1.66, 2 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 153319299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).