9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

C21H22FN9O10P2S2 — CID 140916157

About 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (PubChem CID 140916157) has the molecular formula C21H22FN9O10P2S2 and a molecular weight of 705.54 g/mol. Its IUPAC name is 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
• PubChem CID: 140916157
• Molecular Formula: C21H22FN9O10P2S2
• Molecular Weight: 705.54 g/mol
• Exact Mass: 705.04
• IUPAC Name: 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1OC23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)[nH]cnc42)[C@H](F)[C@@H]1OP(=O)(S)OC3
• InChI: InChI=1S/C21H22FN9O10P2S2/c22-9-12-8(38-19(9)30-7-29-11-17(30)26-5-27-18(11)32)1-36-42(33,44)41-14-13-20(31-6-28-10-15(23)24-4-25-16(10)31)39-21(14,2-35-13)3-37-43(34,45)40-12/h4-9,12-14,19-20H,1-3H2,(H,33,44)(H,34,45)(H2,23,24,25)(H,26,27,32)/t8-,9-,12-,13-,14+,19-,20-,21?,42?,43?/m1/s1
• InChIKey: REXMAEXXDIUCMZ-RJJHKTJJSA-N
• XLogP: 0.52
• TPSA: 235.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
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-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (CID 140916157) is 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2[C@@H]1OC23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)[nH]cnc42)[C@H](F)[C@@H]1OP(=O)(S)OC3.

What is the InChIKey of 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The InChIKey is REXMAEXXDIUCMZ-RJJHKTJJSA-N. The full InChI is InChI=1S/C21H22FN9O10P2S2/c22-9-12-8(38-19(9)30-7-29-11-17(30)26-5-27-18(11)32)1-36-42(33,44)41-14-13-20(31-6-28-10-15(23)24-4-25-16(10)31)39-21(14,2-35-13)3-37-43(34,45)40-12/h4-9,12-14,19-20H,1-3H2,(H,33,44)(H,34,45)(H2,23,24,25)(H,26,27,32)/t8-,9-,12-,13-,14+,19-,20-,21?,42?,43?/m1/s1.

What are the key properties of 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one has a molecular weight of 705.54 g/mol, XLogP of 0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7R,8R,10R,15S,16R,20R)-20-(6-aminopurin-9-yl)-7-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 140916157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).