(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

C17H20FN5O9P2S2 — CID 138569277

About (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 138569277) has the molecular formula C17H20FN5O9P2S2 and a molecular weight of 583.45 g/mol. Its IUPAC name is (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

• Compound Name: (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 138569277
• Molecular Formula: C17H20FN5O9P2S2
• Molecular Weight: 583.45 g/mol
• Exact Mass: 583.02
• IUPAC Name: (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• SMILES: C#C[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C(COP(=O)(S)O[C@@H]1[C@@H]2O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3F
• InChI: InChI=1S/C17H20FN5O9P2S2/c1-2-7-14-12(24)8(29-7)3-27-33(25,35)31-13-9(4-28-34(26,36)32-14)30-17(10(13)18)23-6-22-11-15(19)20-5-21-16(11)23/h1,5-10,12-14,17,24H,3-4H2,(H,25,35)(H,26,36)(H2,19,20,21)/t7-,8+,9?,10+,12+,13+,14-,17+,33?,34?/m0/s1
• InChIKey: LKHAPZNNTXNFPN-VIGGIUGNSA-N
• XLogP: 0.48
• TPSA: 182.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The IUPAC name of (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 138569277) is (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

What is the SMILES notation for (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The canonical SMILES for (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is C#C[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C(COP(=O)(S)O[C@@H]1[C@@H]2O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3F.

What is the InChIKey of (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The InChIKey is LKHAPZNNTXNFPN-VIGGIUGNSA-N. The full InChI is InChI=1S/C17H20FN5O9P2S2/c1-2-7-14-12(24)8(29-7)3-27-33(25,35)31-13-9(4-28-34(26,36)32-14)30-17(10(13)18)23-6-22-11-15(19)20-5-21-16(11)23/h1,5-10,12-14,17,24H,3-4H2,(H,25,35)(H,26,36)(H2,19,20,21)/t7-,8+,9?,10+,12+,13+,14-,17+,33?,34?/m0/s1.

What are the key properties of (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol has a molecular weight of 583.45 g/mol, XLogP of 0.48, 1 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is sourced from PubChem (CID 138569277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).