3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one

C28H37FN10O10P2S2Si — CID 174076156

About 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one

3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 174076156) has the molecular formula C28H37FN10O10P2S2Si and a molecular weight of 846.83 g/mol. Its IUPAC name is 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 174076156
• Molecular Formula: C28H37FN10O10P2S2Si
• Molecular Weight: 846.83 g/mol
• Exact Mass: 846.14
• IUPAC Name: 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• SMILES: CC(C)(C)[Si](C)(C)OC1[C@H](n2cnc3c(=O)n4ccnc4[nH]c32)O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]12
• InChI: InChI=1S/C28H37FN10O10P2S2Si/c1-28(2,3)54(4,5)49-20-19-14(46-26(20)39-12-35-17-23(39)36-27-31-6-7-37(27)24(17)40)9-44-50(41,52)47-18-13(8-43-51(42,53)48-19)45-25(15(18)29)38-11-34-16-21(30)32-10-33-22(16)38/h6-7,10-15,18-20,25-26H,8-9H2,1-5H3,(H,31,36)(H,41,52)(H,42,53)(H2,30,32,33)/t13-,14-,15-,18-,19-,20?,25-,26-,50?,51?/m1/s1
• InChIKey: LXPACSRLVICAKZ-PSQMQXNUSA-N
• XLogP: 2.57
• TPSA: 242.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.83
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (CID 174076156) is 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is CC(C)(C)[Si](C)(C)OC1[C@H](n2cnc3c(=O)n4ccnc4[nH]c32)O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]12.

What is the InChIKey of 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The InChIKey is LXPACSRLVICAKZ-PSQMQXNUSA-N. The full InChI is InChI=1S/C28H37FN10O10P2S2Si/c1-28(2,3)54(4,5)49-20-19-14(46-26(20)39-12-35-17-23(39)36-27-31-6-7-37(27)24(17)40)9-44-50(41,52)47-18-13(8-43-51(42,53)48-19)45-25(15(18)29)38-11-34-16-21(30)32-10-33-22(16)38/h6-7,10-15,18-20,25-26H,8-9H2,1-5H3,(H,31,36)(H,41,52)(H,42,53)(H2,30,32,33)/t13-,14-,15-,18-,19-,20?,25-,26-,50?,51?/m1/s1.

What are the key properties of 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 846.83 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 174076156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).