N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide

About N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 159284420) has the molecular formula C39H52N10O13P2Si and a molecular weight of 958.94 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name	N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID	159284420
Molecular Formula	C39H52N10O13P2Si
Molecular Weight	958.94 g/mol
Exact Mass	958.30
IUPAC Name	N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide
SMILES	CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(C)(=O)O[C@H]2C3C)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)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)36-27-21(3)23(58-36)15-57-64(54,55)61-29-28(62-65(8,9)39(4,5)6)24(16-56-63(7,53)60-27)59-37(29)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	RBIFWDZBCHWAAG-QSRKXNGWSA-N
XLogP	5.37
TPSA	284.35 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide (CID 159284420) is N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(C)(=O)O[C@H]2C3C)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is RBIFWDZBCHWAAG-QSRKXNGWSA-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)36-27-21(3)23(58-36)15-57-64(54,55)61-29-28(62-65(8,9)39(4,5)6)24(16-56-63(7,53)60-27)59-37(29)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-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?

Where does this data come from?

All data for N-[9-[(1S,6R,8R,14S,16R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-3,17-dimethyl-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159284420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).