N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C34H31FN10O11P2S2 — CID 160604425

About N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 160604425) has the molecular formula C34H31FN10O11P2S2 and a molecular weight of 900.76 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 160604425
• Molecular Formula: C34H31FN10O11P2S2
• Molecular Weight: 900.76 g/mol
• Exact Mass: 900.11
• IUPAC Name: N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1O)c1ccccc1
• InChI: InChI=1S/C34H31FN10O11P2S2/c35-21-25-19(53-33(21)44-15-40-22-27(36-13-38-29(22)44)42-31(47)17-7-3-1-4-8-17)11-51-58(50,60)56-26-20(12-52-57(49,59)55-25)54-34(24(26)46)45-16-41-23-28(37-14-39-30(23)45)43-32(48)18-9-5-2-6-10-18/h1-10,13-16,19-21,24-26,33-34,46H,11-12H2,(H,49,59)(H,50,60)(H,36,38,42,47)(H,37,39,43,48)/t19-,20-,21-,24-,25-,26-,33-,34-,57?,58?/m1/s1
• InChIKey: LBZMLRNFEVYHKU-FEJHXGSISA-N
• XLogP: 2.92
• TPSA: 261.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.76
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 160604425) is N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1O)c1ccccc1.

What is the InChIKey of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is LBZMLRNFEVYHKU-FEJHXGSISA-N. The full InChI is InChI=1S/C34H31FN10O11P2S2/c35-21-25-19(53-33(21)44-15-40-22-27(36-13-38-29(22)44)42-31(47)17-7-3-1-4-8-17)11-51-58(50,60)56-26-20(12-52-57(49,59)55-25)54-34(24(26)46)45-16-41-23-28(37-14-39-30(23)45)43-32(48)18-9-5-2-6-10-18/h1-10,13-16,19-21,24-26,33-34,46H,11-12H2,(H,49,59)(H,50,60)(H,36,38,42,47)(H,37,39,43,48)/t19-,20-,21-,24-,25-,26-,33-,34-,57?,58?/m1/s1.

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

N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 900.76 g/mol, XLogP of 2.92, 6 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160604425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).