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

C39H41FN12O11P2S3 — CID 155613894

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

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 155613894) has the molecular formula C39H41FN12O11P2S3 and a molecular weight of 1030.98 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 155613894
• Molecular Formula: C39H41FN12O11P2S3
• Molecular Weight: 1030.98 g/mol
• Exact Mass: 1030.16
• IUPAC Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)O[C@@H]1[C@@H]2OP(=S)(S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C39H41FN12O11P2S3/c1-41-13-14-50(2)39(55)61-30-29-24(60-38(30)52-20-47-27-32(43-18-45-34(27)52)49-36(54)22-11-7-4-8-12-22)15-57-64(56,66)62-28-23(16-58-65(67,68)63-29)59-37(25(28)40)51-19-46-26-31(42-17-44-33(26)51)48-35(53)21-9-5-3-6-10-21/h3-12,17-20,23-25,28-30,37-38,41H,13-16H2,1-2H3,(H,56,66)(H,67,68)(H,42,44,48,53)(H,43,45,49,54)/t23-,24-,25-,28-,29-,30-,37-,38-,64?/m1/s1
• InChIKey: RZMQFFKMACWFPX-HOIRQONCSA-N
• XLogP: 4.15
• TPSA: 262.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 155613894) is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

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

The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)O[C@@H]1[C@@H]2OP(=S)(S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)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 [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is RZMQFFKMACWFPX-HOIRQONCSA-N. The full InChI is InChI=1S/C39H41FN12O11P2S3/c1-41-13-14-50(2)39(55)61-30-29-24(60-38(30)52-20-47-27-32(43-18-45-34(27)52)49-36(54)22-11-7-4-8-12-22)15-57-64(56,66)62-28-23(16-58-65(67,68)63-29)59-37(25(28)40)51-19-46-26-31(42-17-44-33(26)51)48-35(53)21-9-5-3-6-10-21/h3-12,17-20,23-25,28-30,37-38,41H,13-16H2,1-2H3,(H,56,66)(H,67,68)(H,42,44,48,53)(H,43,45,49,54)/t23-,24-,25-,28-,29-,30-,37-,38-,64?/m1/s1.

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

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 1030.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 155613894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).