1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one

C22H23FN10O12P2 — CID 163717595

About 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one

1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one (PubChem CID 163717595) has the molecular formula C22H23FN10O12P2 and a molecular weight of 700.43 g/mol. Its IUPAC name is 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one
• PubChem CID: 163717595
• Molecular Formula: C22H23FN10O12P2
• Molecular Weight: 700.43 g/mol
• Exact Mass: 700.10
• IUPAC Name: 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one
• SMILES: Nc1ncnc2c1ncn2[C@@]1(F)CO[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]21)O[C@H]3n1cnc2c(=O)[nH]c3nccn3c21
• InChI: InChI=1S/C22H23FN10O12P2/c23-22(33-8-29-11-16(24)26-6-27-17(11)33)5-40-10-4-42-46(36,37)44-14-13(34)9(3-41-47(38,39)45-15(10)22)43-20(14)32-7-28-12-18(35)30-21-25-1-2-31(21)19(12)32/h1-2,6-10,13-15,20,34H,3-5H2,(H,36,37)(H,38,39)(H2,24,26,27)(H,25,30,35)/t9-,10-,13-,14-,15-,20-,22+/m1/s1
• InChIKey: KOSDXWOGULGRKV-KKBBPLOQSA-N
• XLogP: -0.91
• TPSA: 287.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.43
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The IUPAC name of 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one (CID 163717595) is 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one.

What is the SMILES notation for 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The canonical SMILES for 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one is Nc1ncnc2c1ncn2[C@@]1(F)CO[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]21)O[C@H]3n1cnc2c(=O)[nH]c3nccn3c21.

What is the InChIKey of 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The InChIKey is KOSDXWOGULGRKV-KKBBPLOQSA-N. The full InChI is InChI=1S/C22H23FN10O12P2/c23-22(33-8-29-11-16(24)26-6-27-17(11)33)5-40-10-4-42-46(36,37)44-14-13(34)9(3-41-47(38,39)45-15(10)22)43-20(14)32-7-28-12-18(35)30-21-25-1-2-31(21)19(12)32/h1-2,6-10,13-15,20,34H,3-5H2,(H,36,37)(H,38,39)(H2,24,26,27)(H,25,30,35)/t9-,10-,13-,14-,15-,20-,22+/m1/s1.

What are the key properties of 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one?

1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one has a molecular weight of 700.43 g/mol, XLogP of -0.91, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,6R,9R,10R,15R,17R,18R)-9-(6-aminopurin-9-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-17-yl]-5H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 163717595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).