9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

C21H25FN10O9P2 — CID 166940945

About 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 166940945) has the molecular formula C21H25FN10O9P2 and a molecular weight of 642.44 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• PubChem CID: 166940945
• Molecular Formula: C21H25FN10O9P2
• Molecular Weight: 642.44 g/mol
• Exact Mass: 642.13
• IUPAC Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CCP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
• InChI: InChI=1S/C21H25FN10O9P2/c22-13-16-9(39-21(13)32-8-30-15-18(24)26-6-28-20(15)32)1-2-42(33,34)40-10-3-12(38-11(10)4-37-43(35,36)41-16)31-7-29-14-17(23)25-5-27-19(14)31/h5-13,16,21H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10+,11-,12-,13-,16-,21-/m1/s1
• InChIKey: ANARVBJBBRVLNB-AYHSDKKUSA-N
• XLogP: 0.83
• TPSA: 259.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.44
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
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 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (CID 166940945) is 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CCP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The InChIKey is ANARVBJBBRVLNB-AYHSDKKUSA-N. The full InChI is InChI=1S/C21H25FN10O9P2/c22-13-16-9(39-21(13)32-8-30-15-18(24)26-6-28-20(15)32)1-2-42(33,34)40-10-3-12(38-11(10)4-37-43(35,36)41-16)31-7-29-14-17(23)25-5-27-19(14)31/h5-13,16,21H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10+,11-,12-,13-,16-,21-/m1/s1.

What are the key properties of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 642.44 g/mol, XLogP of 0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 166940945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).