azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

C37H53FN12O10P2S4Si — CID 175781631

About azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 175781631) has the molecular formula C37H53FN12O10P2S4Si and a molecular weight of 1063.20 g/mol. Its IUPAC name is azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 175781631
• Molecular Formula: C37H53FN12O10P2S4Si
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.21
• IUPAC Name: azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=S)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.N.N
• InChI: InChI=1S/C37H47FN10O10P2S4Si.2H3N/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(58-65(6,7)37(3,4)5)21(64-35)14-54-60(62,63)57-25-20(13-53-59(52,61)56-27)55-34(22(25)38)47-16-41-23-28(39-15-40-29(23)47)43-32(50)19-11-9-8-10-12-19;;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,61)(H,62,63)(H,39,40,43,50)(H2,44,45,46,49,51);2*1H3/t20-,21-,22+,25-,26-,27-,34-,35-,59?;;/m1../s1
• InChIKey: ZKXXPLYDKYGOCA-FERMISPGSA-N
• XLogP: 6.56
• TPSA: 310.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.20
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 175781631) is azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=S)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.N.N.

What is the InChIKey of azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is ZKXXPLYDKYGOCA-FERMISPGSA-N. The full InChI is InChI=1S/C37H47FN10O10P2S4Si.2H3N/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(58-65(6,7)37(3,4)5)21(64-35)14-54-60(62,63)57-25-20(13-53-59(52,61)56-27)55-34(22(25)38)47-16-41-23-28(39-15-40-29(23)47)43-32(50)19-11-9-8-10-12-19;;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,61)(H,62,63)(H,39,40,43,50)(H2,44,45,46,49,51);2*1H3/t20-,21-,22+,25-,26-,27-,34-,35-,59?;;/m1../s1.

What are the key properties of azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 1063.20 g/mol, XLogP of 6.56, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 175781631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).