N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

C38H35F2N11O9P2S2 — CID 164776025

About N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (PubChem CID 164776025) has the molecular formula C38H35F2N11O9P2S2 and a molecular weight of 953.84 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• PubChem CID: 164776025
• Molecular Formula: C38H35F2N11O9P2S2
• Molecular Weight: 953.84 g/mol
• Exact Mass: 953.15
• IUPAC Name: N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• SMILES: N#CCCOP1(=S)OC[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C38H35F2N11O9P2S2/c39-26-24(50-19-46-28-32(42-17-44-34(28)50)48-36(52)21-8-3-1-4-9-21)14-23-15-57-62(64,55-13-7-12-41)60-31-25(16-56-61(54,63)59-30(23)26)58-38(27(31)40)51-20-47-29-33(43-18-45-35(29)51)49-37(53)22-10-5-2-6-11-22/h1-6,8-11,17-20,23-27,30-31,38H,7,13-16H2,(H,54,63)(H,42,44,48,52)(H,43,45,49,53)/t23-,24-,25-,26+,27-,30-,31-,38-,61?,62?/m1/s1
• InChIKey: BXURHADXGXYYES-UMNSJEINSA-N
• XLogP: 5.49
• TPSA: 244.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (CID 164776025) is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is N#CCCOP1(=S)OC[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The InChIKey is BXURHADXGXYYES-UMNSJEINSA-N. The full InChI is InChI=1S/C38H35F2N11O9P2S2/c39-26-24(50-19-46-28-32(42-17-44-34(28)50)48-36(52)21-8-3-1-4-9-21)14-23-15-57-62(64,55-13-7-12-41)60-31-25(16-56-61(54,63)59-30(23)26)58-38(27(31)40)51-20-47-29-33(43-18-45-35(29)51)49-37(53)22-10-5-2-6-11-22/h1-6,8-11,17-20,23-27,30-31,38H,7,13-16H2,(H,54,63)(H,42,44,48,52)(H,43,45,49,53)/t23-,24-,25-,26+,27-,30-,31-,38-,61?,62?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide has a molecular weight of 953.84 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is sourced from PubChem (CID 164776025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).