2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one

C22H25FN10O10P2S — CID 155643342

About 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one

2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one (PubChem CID 155643342) has the molecular formula C22H25FN10O10P2S and a molecular weight of 702.51 g/mol. Its IUPAC name is 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155643342
• Molecular Formula: C22H25FN10O10P2S
• Molecular Weight: 702.51 g/mol
• Exact Mass: 702.09
• IUPAC Name: 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@H]2[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OCC34C[C@H]24)c(=O)[nH]1
• InChI: InChI=1S/C22H25FN10O10P2S/c23-9-14-8(41-20(9)33-6-28-10-16(24)26-4-27-17(10)33)2-39-44(36,37)43-15-13(34)12(7-1-22(7,15)3-40-45(38,46)42-14)32-5-29-11-18(32)30-21(25)31-19(11)35/h4-9,12-15,20,34H,1-3H2,(H,36,37)(H,38,46)(H2,24,26,27)(H3,25,30,31,35)/t7-,8-,9-,12-,13+,14-,15+,20-,22?,45?/m1/s1
• InChIKey: RXNRUBJMKIHMCL-YWFMZKDNSA-N
• XLogP: -0.58
• TPSA: 283.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.51
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one (CID 155643342) is 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OCC34C[C@H]24)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one?

The InChIKey is RXNRUBJMKIHMCL-YWFMZKDNSA-N. The full InChI is InChI=1S/C22H25FN10O10P2S/c23-9-14-8(41-20(9)33-6-28-10-16(24)26-4-27-17(10)33)2-39-44(36,37)43-15-13(34)12(7-1-22(7,15)3-40-45(38,46)42-14)32-5-29-11-18(32)30-21(25)31-19(11)35/h4-9,12-15,20,34H,1-3H2,(H,36,37)(H,38,46)(H2,24,26,27)(H3,25,30,31,35)/t7-,8-,9-,12-,13+,14-,15+,20-,22?,45?/m1/s1.

What are the key properties of 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one has a molecular weight of 702.51 g/mol, XLogP of -0.58, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155643342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).