3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one

C22H23FN10O10P2S2 — CID 165096718

About 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one

3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 165096718) has the molecular formula C22H23FN10O10P2S2 and a molecular weight of 732.57 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 165096718
• Molecular Formula: C22H23FN10O10P2S2
• Molecular Weight: 732.57 g/mol
• Exact Mass: 732.05
• IUPAC Name: 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)n6ccnc6[nH]c54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C22H23FN10O10P2S2/c23-10-14-8(40-20(10)32-6-28-11-16(24)26-5-27-17(11)32)3-38-45(37,47)43-15-9(4-39-44(36,46)42-14)41-21(13(15)34)33-7-29-12-18(33)30-22-25-1-2-31(22)19(12)35/h1-2,5-10,13-15,20-21,34H,3-4H2,(H,25,30)(H,36,46)(H,37,47)(H2,24,26,27)/t8-,9-,10-,13-,14-,15-,20-,21-,44?,45?/m1/s1
• InChIKey: XQEQCVDGLCJCDE-GWDGZPDLSA-N
• XLogP: 0.36
• TPSA: 250.51 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	732.57
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (CID 165096718) is 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)n6ccnc6[nH]c54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F.

What is the InChIKey of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The InChIKey is XQEQCVDGLCJCDE-GWDGZPDLSA-N. The full InChI is InChI=1S/C22H23FN10O10P2S2/c23-10-14-8(40-20(10)32-6-28-11-16(24)26-5-27-17(11)32)3-38-45(37,47)43-15-9(4-39-44(36,46)42-14)41-21(13(15)34)33-7-29-12-18(33)30-22-25-1-2-31(22)19(12)35/h1-2,5-10,13-15,20-21,34H,3-4H2,(H,25,30)(H,36,46)(H,37,47)(H2,24,26,27)/t8-,9-,10-,13-,14-,15-,20-,21-,44?,45?/m1/s1.

What are the key properties of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 732.57 g/mol, XLogP of 0.36, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 165096718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).