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

C23H24FN9O9P2S2 — CID 146029649

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

1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide (PubChem CID 146029649) has the molecular formula C23H24FN9O9P2S2 and a molecular weight of 715.58 g/mol. Its IUPAC name is 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide
• PubChem CID: 146029649
• Molecular Formula: C23H24FN9O9P2S2
• Molecular Weight: 715.58 g/mol
• Exact Mass: 715.06
• IUPAC Name: 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide
• SMILES: C=C1[C@H]2OP(O)(=S)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(S)OC[C@H]1O[C@H]2n1nnc2c(C(N)=O)cccc21
• InChI: InChI=1S/C23H24FN9O9P2S2/c1-9-12-5-37-44(36,46)42-18-13(40-22(14(18)24)32-8-29-16-19(25)27-7-28-21(16)32)6-38-43(35,45)41-17(9)23(39-12)33-11-4-2-3-10(20(26)34)15(11)30-31-33/h2-4,7-8,12-14,17-18,22-23H,1,5-6H2,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t12-,13?,14-,17-,18-,22-,23-,43?,44?/m1/s1
• InChIKey: IUVSDFJKDOUTHM-RCJNEXKTSA-N
• XLogP: 1.71
• TPSA: 236.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide (CID 146029649) is 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide.

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

The canonical SMILES for 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide is C=C1[C@H]2OP(O)(=S)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(S)OC[C@H]1O[C@H]2n1nnc2c(C(N)=O)cccc21.

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

The InChIKey is IUVSDFJKDOUTHM-RCJNEXKTSA-N. The full InChI is InChI=1S/C23H24FN9O9P2S2/c1-9-12-5-37-44(36,46)42-18-13(40-22(14(18)24)32-8-29-16-19(25)27-7-28-21(16)32)6-38-43(35,45)41-17(9)23(39-12)33-11-4-2-3-10(20(26)34)15(11)30-31-33/h2-4,7-8,12-14,17-18,22-23H,1,5-6H2,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t12-,13?,14-,17-,18-,22-,23-,43?,44?/m1/s1.

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

1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide has a molecular weight of 715.58 g/mol, XLogP of 1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methylidene-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 146029649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).