1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide

C22H24FN9O10P2S — CID 138552758

About 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide (PubChem CID 138552758) has the molecular formula C22H24FN9O10P2S and a molecular weight of 687.50 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide
• PubChem CID: 138552758
• Molecular Formula: C22H24FN9O10P2S
• Molecular Weight: 687.50 g/mol
• Exact Mass: 687.08
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide
• SMILES: NC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C22H24FN9O10P2S/c23-15-18-13(40-22(15)32-10-3-1-2-9(20(25)33)16(10)29-30-32)6-37-43(34,35)41-11-4-14(39-12(11)5-38-44(36,45)42-18)31-8-28-17-19(24)26-7-27-21(17)31/h1-3,7-8,11-15,18,22H,4-6H2,(H2,25,33)(H,34,35)(H,36,45)(H2,24,26,27)/t11-,12+,13+,14+,15+,18+,22+,44?/m0/s1
• InChIKey: BAYFBURSWDHGSO-ZVBSPFRDSA-N
• XLogP: 0.61
• TPSA: 256.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.50
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide (CID 138552758) is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide is NC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The InChIKey is BAYFBURSWDHGSO-ZVBSPFRDSA-N. The full InChI is InChI=1S/C22H24FN9O10P2S/c23-15-18-13(40-22(15)32-10-3-1-2-9(20(25)33)16(10)29-30-32)6-37-43(34,35)41-11-4-14(39-12(11)5-38-44(36,45)42-18)31-8-28-17-19(24)26-7-27-21(17)31/h1-3,7-8,11-15,18,22H,4-6H2,(H2,25,33)(H,34,35)(H,36,45)(H2,24,26,27)/t11-,12+,13+,14+,15+,18+,22+,44?/m0/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide has a molecular weight of 687.50 g/mol, XLogP of 0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 138552758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).