9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine

C22H24FN9O9P2S2 — CID 159317184

About 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine

9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine (PubChem CID 159317184) has the molecular formula C22H24FN9O9P2S2 and a molecular weight of 703.57 g/mol. Its IUPAC name is 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine
• PubChem CID: 159317184
• Molecular Formula: C22H24FN9O9P2S2
• Molecular Weight: 703.57 g/mol
• Exact Mass: 703.06
• IUPAC Name: 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(N)ncnc42)[C@H](OP(=O)(S)OC3)[C@H]1F
• InChI: InChI=1S/C22H24FN9O9P2S2/c1-9-12-18(27-5-25-9)32(7-29-12)21-15-16-22(39-21,3-35-15)4-37-43(34,45)40-14-11(23)10(2-36-42(33,44)41-16)38-20(14)31-8-30-13-17(24)26-6-28-19(13)31/h5-8,10-11,14-16,20-21H,2-4H2,1H3,(H,33,44)(H,34,45)(H2,24,26,28)/t10-,11+,14-,15-,16+,20-,21-,22-,42?,43?/m1/s1
• InChIKey: LDHCXKMTYMQHHP-SJJFOJGPSA-N
• XLogP: 1.53
• TPSA: 215.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.57
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine (CID 159317184) is 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine is Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(N)ncnc42)[C@H](OP(=O)(S)OC3)[C@H]1F.

What is the InChIKey of 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine?

The InChIKey is LDHCXKMTYMQHHP-SJJFOJGPSA-N. The full InChI is InChI=1S/C22H24FN9O9P2S2/c1-9-12-18(27-5-25-9)32(7-29-12)21-15-16-22(39-21,3-35-15)4-37-43(34,45)40-14-11(23)10(2-36-42(33,44)41-16)38-20(14)31-8-30-13-17(24)26-6-28-19(13)31/h5-8,10-11,14-16,20-21H,2-4H2,1H3,(H,33,44)(H,34,45)(H2,24,26,28)/t10-,11+,14-,15-,16+,20-,21-,22-,42?,43?/m1/s1.

What are the key properties of 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine?

9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine has a molecular weight of 703.57 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-12-hydroxy-19-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]purin-6-amine is sourced from PubChem (CID 159317184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).