N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C27H33F2N9O10P2S — CID 162427064

About N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 162427064) has the molecular formula C27H33F2N9O10P2S and a molecular weight of 775.62 g/mol. Its IUPAC name is N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 162427064
• Molecular Formula: C27H33F2N9O10P2S
• Molecular Weight: 775.62 g/mol
• Exact Mass: 775.15
• IUPAC Name: N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](CO[P@](=S)(OCCC#N)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C27H33F2N9O10P2S/c1-13(2)24(39)36-27-35-23-20(25(40)37-27)33-12-38(23)26-22-19(29)16(46-26)10-44-49(41,42)47-21-14(9-45-50(51,48-22)43-7-3-5-30)8-15(18(21)28)34-17-4-6-31-11-32-17/h4,6,11-16,18-19,21-22,26H,3,7-10H2,1-2H3,(H,41,42)(H,31,32,34)(H2,35,36,37,39,40)/t14-,15-,16-,18+,19-,21-,22-,26-,50-/m1/s1
• InChIKey: ZXEDKVVZCIKPBP-FSPNPDBXSA-N
• XLogP: 2.65
• TPSA: 246.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 162427064) is N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](CO[P@](=S)(OCCC#N)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is ZXEDKVVZCIKPBP-FSPNPDBXSA-N. The full InChI is InChI=1S/C27H33F2N9O10P2S/c1-13(2)24(39)36-27-35-23-20(25(40)37-27)33-12-38(23)26-22-19(29)16(46-26)10-44-49(41,42)47-21-14(9-45-50(51,48-22)43-7-3-5-30)8-15(18(21)28)34-17-4-6-31-11-32-17/h4,6,11-16,18-19,21-22,26H,3,7-10H2,1-2H3,(H,41,42)(H,31,32,34)(H2,35,36,37,39,40)/t14-,15-,16-,18+,19-,21-,22-,26-,50-/m1/s1.

What are the key properties of N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 775.62 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 162427064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).