tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C37H45FN12O13P2S2 — CID 155613930

About tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155613930) has the molecular formula C37H45FN12O13P2S2 and a molecular weight of 1010.92 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 155613930
• Molecular Formula: C37H45FN12O13P2S2
• Molecular Weight: 1010.92 g/mol
• Exact Mass: 1010.21
• IUPAC Name: tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)C(=O)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C37H45FN12O13P2S2/c1-37(2,3)61-36(53)48(5)12-11-47(4)35(52)60-27-26-21(59-34(27)50-18-45-24-29(41-16-43-31(24)50)46-32(51)19-9-7-6-8-10-19)14-57-64(54,66)62-25-20(13-56-65(55,67)63-26)58-33(22(25)38)49-17-44-23-28(39)40-15-42-30(23)49/h6-10,15-18,20-22,25-27,33-34H,11-14H2,1-5H3,(H,54,66)(H,55,67)(H2,39,40,42)(H,41,43,46,51)/t20-,21-,22-,25-,26-,27-,33-,34-,64?,65?/m1/s1
• InChIKey: ONCTVPUDUUQJCW-KIQPRKJQSA-N
• XLogP: 4.01
• TPSA: 294.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613930) is tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is ONCTVPUDUUQJCW-KIQPRKJQSA-N. The full InChI is InChI=1S/C37H45FN12O13P2S2/c1-37(2,3)61-36(53)48(5)12-11-47(4)35(52)60-27-26-21(59-34(27)50-18-45-24-29(41-16-43-31(24)50)46-32(51)19-9-7-6-8-10-19)14-57-64(54,66)62-25-20(13-56-65(55,67)63-26)58-33(22(25)38)49-17-44-23-28(39)40-15-42-30(23)49/h6-10,15-18,20-22,25-27,33-34H,11-14H2,1-5H3,(H,54,66)(H,55,67)(H2,39,40,42)(H,41,43,46,51)/t20-,21-,22-,25-,26-,27-,33-,34-,64?,65?/m1/s1.

What are the key properties of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1010.92 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155613930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).