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

C21H23FN8O13P2 — CID 137132364

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

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137132364) has the molecular formula C21H23FN8O13P2 and a molecular weight of 676.40 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 137132364
• Molecular Formula: C21H23FN8O13P2
• Molecular Weight: 676.40 g/mol
• Exact Mass: 676.08
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c5N=CCC6=O)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C21H23FN8O13P2/c22-10-14-9(41-19(10)29-5-25-11-7(31)1-2-24-16(11)29)4-39-45(36,37)43-15-13(32)8(3-38-44(34,35)42-14)40-20(15)30-6-26-12-17(30)27-21(23)28-18(12)33/h2,5-6,8-10,13-15,19-20,32H,1,3-4H2,(H,34,35)(H,36,37)(H3,23,27,28,33)/t8-,9-,10-,13-,14-,15-,19-,20-/m1/s1
• InChIKey: DBVLIZMHMUYTBX-WBTYOULGSA-N
• XLogP: -0.60
• TPSA: 287.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.40
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137132364) is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c5N=CCC6=O)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

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

The InChIKey is DBVLIZMHMUYTBX-WBTYOULGSA-N. The full InChI is InChI=1S/C21H23FN8O13P2/c22-10-14-9(41-19(10)29-5-25-11-7(31)1-2-24-16(11)29)4-39-45(36,37)43-15-13(32)8(3-38-44(34,35)42-14)40-20(15)30-6-26-12-17(30)27-21(23)28-18(12)33/h2,5-6,8-10,13-15,19-20,32H,1,3-4H2,(H,34,35)(H,36,37)(H3,23,27,28,33)/t8-,9-,10-,13-,14-,15-,19-,20-/m1/s1.

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

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 676.40 g/mol, XLogP of -0.60, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137132364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).