9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one

C21H24FN9O9P2S2 — CID 139488662

About 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one

9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one (PubChem CID 139488662) has the molecular formula C21H24FN9O9P2S2 and a molecular weight of 691.56 g/mol. Its IUPAC name is 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one
• PubChem CID: 139488662
• Molecular Formula: C21H24FN9O9P2S2
• Molecular Weight: 691.56 g/mol
• Exact Mass: 691.06
• IUPAC Name: 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one
• SMILES: Cn1cnc2c(ncn2[C@@H]2C[C@@H]3OP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c1=O
• InChI: InChI=1S/C21H24FN9O9P2S2/c1-29-5-28-19-13(20(29)33)27-6-30(19)8-2-9-14(32)15(8)39-41(34,43)36-3-10-16(40-42(35,44)38-9)11(22)21(37-10)31-7-26-12-17(23)24-4-25-18(12)31/h4-11,14-16,21,32H,2-3H2,1H3,(H,34,43)(H,35,44)(H2,23,24,25)/t8-,9+,10-,11-,14-,15+,16-,21-,41?,42?/m1/s1
• InChIKey: AOIVRUAKOJNICG-IUNAHTTESA-N
• XLogP: 0.53
• TPSA: 226.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.56
LogP ≤ 5	0.53
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-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one?

The IUPAC name of 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one (CID 139488662) is 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one.

What is the SMILES notation for 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one?

The canonical SMILES for 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one is Cn1cnc2c(ncn2[C@@H]2C[C@@H]3OP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c1=O.

What is the InChIKey of 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one?

The InChIKey is AOIVRUAKOJNICG-IUNAHTTESA-N. The full InChI is InChI=1S/C21H24FN9O9P2S2/c1-29-5-28-19-13(20(29)33)27-6-30(19)8-2-9-14(32)15(8)39-41(34,43)36-3-10-16(40-42(35,44)38-9)11(22)21(37-10)31-7-26-12-17(23)24-4-25-18(12)31/h4-11,14-16,21,32H,2-3H2,1H3,(H,34,43)(H,35,44)(H2,23,24,25)/t8-,9+,10-,11-,14-,15+,16-,21-,41?,42?/m1/s1.

What are the key properties of 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one?

9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one has a molecular weight of 691.56 g/mol, XLogP of 0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,5R,6R,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1-methylpurin-6-one is sourced from PubChem (CID 139488662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).