9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine

C22H25FN10O9P2S2 — CID 147575172

About 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine

9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine (PubChem CID 147575172) has the molecular formula C22H25FN10O9P2S2 and a molecular weight of 718.58 g/mol. Its IUPAC name is 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine.

Molecular Properties

• Compound Name: 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine
• PubChem CID: 147575172
• Molecular Formula: C22H25FN10O9P2S2
• Molecular Weight: 718.58 g/mol
• Exact Mass: 718.07
• IUPAC Name: 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine
• SMILES: C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(N)ncnc42)[C@H](F)[C@@H]1OP(=O)(S)OC3
• InChI: InChI=1S/C22H25FN10O9P2S2/c1-8-11-18(31-21(25)30-8)33(6-28-11)20-14-15-22(40-20,3-36-14)4-38-44(35,46)41-13-9(2-37-43(34,45)42-15)39-19(10(13)23)32-7-29-12-16(24)26-5-27-17(12)32/h5-7,9-10,13-15,19-20H,1-4H2,(H,34,45)(H,35,46)(H2,24,26,27)(H3,25,30,31)/t9-,10-,13-,14-,15+,19-,20-,22+,43?,44?/m1/s1
• InChIKey: FVIFKPBXXWLJFF-MPSCXRRZSA-N
• XLogP: 0.80
• TPSA: 239.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.58
LogP ≤ 5	0.80
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 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine?

The IUPAC name of 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine (CID 147575172) is 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine.

What is the SMILES notation for 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine?

The canonical SMILES for 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine is C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(N)ncnc42)[C@H](F)[C@@H]1OP(=O)(S)OC3.

What is the InChIKey of 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine?

The InChIKey is FVIFKPBXXWLJFF-MPSCXRRZSA-N. The full InChI is InChI=1S/C22H25FN10O9P2S2/c1-8-11-18(31-21(25)30-8)33(6-28-11)20-14-15-22(40-20,3-36-14)4-38-44(35,46)41-13-9(2-37-43(34,45)42-15)39-19(10(13)23)32-7-29-12-16(24)26-5-27-17(12)32/h5-7,9-10,13-15,19-20H,1-4H2,(H,34,45)(H,35,46)(H2,24,26,27)(H3,25,30,31)/t9-,10-,13-,14-,15+,19-,20-,22+,43?,44?/m1/s1.

What are the key properties of 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine?

9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine has a molecular weight of 718.58 g/mol, XLogP of 0.80, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,7R,8R,10R,15S,16R,20R)-8-(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-20-yl]-6-methylidene-1H-purin-2-amine is sourced from PubChem (CID 147575172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).