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

C21H26FN10O8P2S2+ — CID 158168500

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

(1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol (PubChem CID 158168500) has the molecular formula C21H26FN10O8P2S2+ and a molecular weight of 691.58 g/mol. Its IUPAC name is (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol.

Molecular Properties

• Compound Name: (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
• PubChem CID: 158168500
• Molecular Formula: C21H26FN10O8P2S2+
• Molecular Weight: 691.58 g/mol
• Exact Mass: 691.08
• IUPAC Name: (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
• SMILES: Cn1c[n+]([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)c2ncnc(N)c21
• InChI: InChI=1S/C21H25FN10O8P2S2/c1-30-7-32(20-13(30)18(24)26-5-28-20)8-2-9-14(33)15(8)39-41(34,43)36-3-10-16(40-42(35,44)38-9)11(22)21(37-10)31-6-29-12-17(23)25-4-27-19(12)31/h4-11,14-16,21,33H,2-3H2,1H3,(H5-,23,24,25,26,27,28,34,35,43,44)/p+1/t8-,9+,10-,11-,14-,15+,16-,21-,41?,42?/m1/s1
• InChIKey: HHFIEEMLSBWPNG-IUNAHTTESA-O
• XLogP: 0.24
• TPSA: 233.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.58
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol (CID 158168500) is (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol.

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

The canonical SMILES for (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol is Cn1c[n+]([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)c2ncnc(N)c21.

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

The InChIKey is HHFIEEMLSBWPNG-IUNAHTTESA-O. The full InChI is InChI=1S/C21H25FN10O8P2S2/c1-30-7-32(20-13(30)18(24)26-5-28-20)8-2-9-14(33)15(8)39-41(34,43)36-3-10-16(40-42(35,44)38-9)11(22)21(37-10)31-6-29-12-17(23)25-4-27-19(12)31/h4-11,14-16,21,33H,2-3H2,1H3,(H5-,23,24,25,26,27,28,34,35,43,44)/p+1/t8-,9+,10-,11-,14-,15+,16-,21-,41?,42?/m1/s1.

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

(1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol has a molecular weight of 691.58 g/mol, XLogP of 0.24, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7R,9R,14S,15R,17R)-15-(6-amino-7-methylpurin-9-ium-9-yl)-7-(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol is sourced from PubChem (CID 158168500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).