2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one

C21H23FN10O10P2 — CID 168858461

About 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one (PubChem CID 168858461) has the molecular formula C21H23FN10O10P2 and a molecular weight of 656.42 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one
• PubChem CID: 168858461
• Molecular Formula: C21H23FN10O10P2
• Molecular Weight: 656.42 g/mol
• Exact Mass: 656.11
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4/C=C\P(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C21H23FN10O10P2/c22-12-15-10(40-20(12)32-7-28-14-18(32)29-21(24)30-19(14)33)4-38-44(36,37)41-9-3-11(39-8(9)1-2-43(34,35)42-15)31-6-27-13-16(23)25-5-26-17(13)31/h1-2,5-12,15,20H,3-4H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/b2-1-/t8-,9+,10-,11-,12-,15-,20-/m1/s1
• InChIKey: SLZBFQHRNUDNQC-MDJZDOLQSA-N
• XLogP: 0.25
• TPSA: 279.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.42
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one (CID 168858461) is 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4/C=C\P(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one?

The InChIKey is SLZBFQHRNUDNQC-MDJZDOLQSA-N. The full InChI is InChI=1S/C21H23FN10O10P2/c22-12-15-10(40-20(12)32-7-28-14-18(32)29-21(24)30-19(14)33)4-38-44(36,37)41-9-3-11(39-8(9)1-2-43(34,35)42-15)31-6-27-13-16(23)25-5-26-17(13)31/h1-2,5-12,15,20H,3-4H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/b2-1-/t8-,9+,10-,11-,12-,15-,20-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one has a molecular weight of 656.42 g/mol, XLogP of 0.25, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one is sourced from PubChem (CID 168858461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).