[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate

C24H29FN14O10P2S2 — CID 155613908

About [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate (PubChem CID 155613908) has the molecular formula C24H29FN14O10P2S2 and a molecular weight of 818.66 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate
• PubChem CID: 155613908
• Molecular Formula: C24H29FN14O10P2S2
• Molecular Weight: 818.66 g/mol
• Exact Mass: 818.11
• IUPAC Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate
• SMILES: [N-]=[N+]=NCCCNC(=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(N)ncnc21
• InChI: InChI=1S/C24H29FN14O10P2S2/c25-12-15-10(45-22(12)38-8-34-13-18(26)30-6-32-20(13)38)4-43-51(42,53)49-16-11(5-44-50(41,52)48-15)46-23(17(16)47-24(40)29-2-1-3-36-37-28)39-9-35-14-19(27)31-7-33-21(14)39/h6-12,15-17,22-23H,1-5H2,(H,29,40)(H,41,52)(H,42,53)(H2,26,30,32)(H2,27,31,33)/t10-,11-,12-,15-,16-,17-,22-,23-,50?,51?/m1/s1
• InChIKey: FGJITIJZZVPHRQ-JHPCPVPSSA-N
• XLogP: 1.83
• TPSA: 319.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.66
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate?

The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate (CID 155613908) is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate.

What is the SMILES notation for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate?

The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate is [N-]=[N+]=NCCCNC(=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(N)ncnc21.

What is the InChIKey of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate?

The InChIKey is FGJITIJZZVPHRQ-JHPCPVPSSA-N. The full InChI is InChI=1S/C24H29FN14O10P2S2/c25-12-15-10(45-22(12)38-8-34-13-18(26)30-6-32-20(13)38)4-43-51(42,53)49-16-11(5-44-50(41,52)48-15)46-23(17(16)47-24(40)29-2-1-3-36-37-28)39-9-35-14-19(27)31-7-33-21(14)39/h6-12,15-17,22-23H,1-5H2,(H,29,40)(H,41,52)(H,42,53)(H2,26,30,32)(H2,27,31,33)/t10-,11-,12-,15-,16-,17-,22-,23-,50?,51?/m1/s1.

What are the key properties of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate?

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-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] N-(3-azidopropyl)carbamate has a molecular weight of 818.66 g/mol, XLogP of 1.83, 7 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-aminopurin-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] N-(3-azidopropyl)carbamate is sourced from PubChem (CID 155613908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).