N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

About N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 162711516) has the molecular formula C35H37F2N11O10P2S2 and a molecular weight of 935.83 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name	N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID	162711516
Molecular Formula	C35H37F2N11O10P2S2
Molecular Weight	935.83 g/mol
Exact Mass	935.16
IUPAC Name	N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILES	CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(CCCC#N)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]3F)c(=O)[nH]1
InChI	InChI=1S/C35H37F2N11O10P2S2/c1-17(2)30(49)45-35-44-29-24(32(51)46-35)42-16-48(29)34-26-21(36)19(55-34)12-53-59(61,11-7-6-10-38)57-25-20(13-54-60(52,62)58-26)56-33(22(25)37)47-15-41-23-27(39-14-40-28(23)47)43-31(50)18-8-4-3-5-9-18/h3-5,8-9,14-17,19-22,25-26,33-34H,6-7,11-13H2,1-2H3,(H,52,62)(H,39,40,43,50)(H2,44,45,46,49,51)/t19-,20-,21-,22+,25-,26+,33-,34-,59?,60?/m1/s1
InChIKey	IKNDRVXCPJIMCC-IQYMVDDQSA-N
XLogP	3.92
TPSA	264.77 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	9
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.83
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 162711516) is N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(CCCC#N)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]3F)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is IKNDRVXCPJIMCC-IQYMVDDQSA-N. The full InChI is InChI=1S/C35H37F2N11O10P2S2/c1-17(2)30(49)45-35-44-29-24(32(51)46-35)42-16-48(29)34-26-21(36)19(55-34)12-53-59(61,11-7-6-10-38)57-25-20(13-54-60(52,62)58-26)56-33(22(25)37)47-15-41-23-27(39-14-40-28(23)47)43-31(50)18-8-4-3-5-9-18/h3-5,8-9,14-17,19-22,25-26,33-34H,6-7,11-13H2,1-2H3,(H,52,62)(H,39,40,43,50)(H2,44,45,46,49,51)/t19-,20-,21-,22+,25-,26+,33-,34-,59?,60?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 162711516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).