9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one

C22H24FN9O10P2S — CID 155332196

About 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one

9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one (PubChem CID 155332196) has the molecular formula C22H24FN9O10P2S and a molecular weight of 687.50 g/mol. Its IUPAC name is 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one
• PubChem CID: 155332196
• Molecular Formula: C22H24FN9O10P2S
• Molecular Weight: 687.50 g/mol
• Exact Mass: 687.08
• IUPAC Name: 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2C1C(O)C2OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]cnc54)C(F)C3OP(=O)(O)OCC23CC13
• InChI: InChI=1S/C22H24FN9O10P2S/c23-10-15-9(40-21(10)32-7-30-12-19(32)27-5-28-20(12)34)2-38-44(37,45)42-16-14(33)13(8-1-22(8,16)3-39-43(35,36)41-15)31-6-29-11-17(24)25-4-26-18(11)31/h4-10,13-16,21,33H,1-3H2,(H,35,36)(H,37,45)(H2,24,25,26)(H,27,28,34)
• InChIKey: VDEMDGUVCQFUPP-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 257.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.50
LogP ≤ 5	-0.17
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 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one (CID 155332196) is 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2C1C(O)C2OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]cnc54)C(F)C3OP(=O)(O)OCC23CC13.

What is the InChIKey of 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one?

The InChIKey is VDEMDGUVCQFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O10P2S/c23-10-15-9(40-21(10)32-7-30-12-19(32)27-5-28-20(12)34)2-38-44(37,45)42-16-14(33)13(8-1-22(8,16)3-39-43(35,36)41-15)31-6-29-11-17(24)25-4-26-18(11)31/h4-10,13-16,21,33H,1-3H2,(H,35,36)(H,37,45)(H2,24,25,26)(H,27,28,34).

What are the key properties of 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one?

9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one has a molecular weight of 687.50 g/mol, XLogP of -0.17, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 155332196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).