N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C39H52N10O13P2Si — CID 158221950

About N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 158221950) has the molecular formula C39H52N10O13P2Si and a molecular weight of 958.94 g/mol. Its IUPAC name is N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 158221950
• Molecular Formula: C39H52N10O13P2Si
• Molecular Weight: 958.94 g/mol
• Exact Mass: 958.30
• IUPAC Name: N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(C)(=O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C39H52N10O13P2Si/c1-20(2)33(50)46-38-45-32-26(35(52)47-38)43-19-49(32)37-29(62-65(8,9)39(4,5)6)28-24(59-37)16-57-64(54,55)61-27-21(3)36(58-23(27)15-56-63(7,53)60-28)48-18-42-25-30(40-17-41-31(25)48)44-34(51)22-13-11-10-12-14-22/h10-14,17-21,23-24,27-29,36-37H,15-16H2,1-9H3,(H,54,55)(H,40,41,44,51)(H2,45,46,47,50,52)/t21?,23-,24-,27-,28?,29+,36-,37-,63?/m1/s1
• InChIKey: AHMGCHLDCKTHOR-PAFJVOFESA-N
• XLogP: 5.37
• TPSA: 284.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.94
LogP ≤ 5	5.37
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 N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 158221950) is N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(C)(=O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

What is the InChIKey of N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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 AHMGCHLDCKTHOR-PAFJVOFESA-N. The full InChI is InChI=1S/C39H52N10O13P2Si/c1-20(2)33(50)46-38-45-32-26(35(52)47-38)43-19-49(32)37-29(62-65(8,9)39(4,5)6)28-24(59-37)16-57-64(54,55)61-27-21(3)36(58-23(27)15-56-63(7,53)60-28)48-18-42-25-30(40-17-41-31(25)48)44-34(51)22-13-11-10-12-14-22/h10-14,17-21,23-24,27-29,36-37H,15-16H2,1-9H3,(H,54,55)(H,40,41,44,51)(H2,45,46,47,50,52)/t21?,23-,24-,27-,28?,29+,36-,37-,63?/m1/s1.

What are the key properties of N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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 958.94 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-3,9-dimethyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-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 158221950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).