9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

C22H21Cl2FN6O12P2 — CID 153319253

About 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 153319253) has the molecular formula C22H21Cl2FN6O12P2 and a molecular weight of 713.29 g/mol. Its IUPAC name is 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 153319253
• Molecular Formula: C22H21Cl2FN6O12P2
• Molecular Weight: 713.29 g/mol
• Exact Mass: 712.01
• IUPAC Name: 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]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)OC2[C@@H]1F)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H21Cl2FN6O12P2/c23-8-1-10-11(2-9(8)24)30(6-28-10)22-18-16(32)12(40-22)3-38-44(34,35)42-17-13(4-39-45(36,37)43-18)41-21(14(17)25)31-7-29-15-19(31)26-5-27-20(15)33/h1-2,5-7,12-14,16-18,21-22,32H,3-4H2,(H,34,35)(H,36,37)(H,26,27,33)/t12-,13-,14+,16+,17?,18?,21-,22-/m1/s1
• InChIKey: UTQLOSXRKQPDQW-UZVYEEPMSA-N
• XLogP: 1.99
• TPSA: 231.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.29
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (CID 153319253) is 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]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)OC2[C@@H]1F)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is UTQLOSXRKQPDQW-UZVYEEPMSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O12P2/c23-8-1-10-11(2-9(8)24)30(6-28-10)22-18-16(32)12(40-22)3-38-44(34,35)42-17-13(4-39-45(36,37)43-18)41-21(14(17)25)31-7-29-15-19(31)26-5-27-20(15)33/h1-2,5-7,12-14,16-18,21-22,32H,3-4H2,(H,34,35)(H,36,37)(H,26,27,33)/t12-,13-,14+,16+,17?,18?,21-,22-/m1/s1.

What are the key properties of 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 713.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 153319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).