N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

About N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 146629201) has the molecular formula C32H34FN13O11P2S and a molecular weight of 889.72 g/mol. Its IUPAC name is N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name	N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
PubChem CID	146629201
Molecular Formula	C32H34FN13O11P2S
Molecular Weight	889.72 g/mol
Exact Mass	889.17
IUPAC Name	N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILES	CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(OCCC#N)O[C@H]4[C@H](F)[C@H](n5nnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]2C3)c(=O)[nH]1
InChI	InChI=1S/C32H34FN13O11P2S/c1-15(2)27(47)39-32-38-26-22(29(49)40-32)42-44-46(26)30-18-11-17(54-30)12-52-58(51-10-6-9-34)56-23-19(13-53-59(50,60)57-18)55-31(20(23)33)45-25-21(41-43-45)24(35-14-36-25)37-28(48)16-7-4-3-5-8-16/h3-5,7-8,14-15,17-20,23,30-31H,6,10-13H2,1-2H3,(H,50,60)(H,35,36,37,48)(H2,38,39,40,47,49)/t17-,18-,19+,20-,23+,30+,31+,58?,59?/m0/s1
InChIKey	DYWMUOBOIOJZRQ-UZXPNPTPSA-N
XLogP	2.31
TPSA	299.78 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	9
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.72
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The IUPAC name of N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 146629201) is N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

What is the SMILES notation for N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The canonical SMILES for N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(OCCC#N)O[C@H]4[C@H](F)[C@H](n5nnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]2C3)c(=O)[nH]1.

What is the InChIKey of N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The InChIKey is DYWMUOBOIOJZRQ-UZXPNPTPSA-N. The full InChI is InChI=1S/C32H34FN13O11P2S/c1-15(2)27(47)39-32-38-26-22(29(49)40-32)42-44-46(26)30-18-11-17(54-30)12-52-58(51-10-6-9-34)56-23-19(13-53-59(50,60)57-18)55-31(20(23)33)45-25-21(41-43-45)24(35-14-36-25)37-28(48)16-7-4-3-5-8-16/h3-5,7-8,14-15,17-20,23,30-31H,6,10-13H2,1-2H3,(H,50,60)(H,35,36,37,48)(H2,38,39,40,47,49)/t17-,18-,19+,20-,23+,30+,31+,58?,59?/m0/s1.

What are the key properties of N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

Where does this data come from?

All data for N-[3-[(1S,6R,8R,9S,10R,15S,17R)-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 146629201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).