N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

C51H72F2N12O11P2S2 — CID 174099094

About N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (PubChem CID 174099094) has the molecular formula C51H72F2N12O11P2S2 and a molecular weight of 1193.29 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
• PubChem CID: 174099094
• Molecular Formula: C51H72F2N12O11P2S2
• Molecular Weight: 1193.29 g/mol
• Exact Mass: 1192.43
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]32)cc1)C(C)C
• InChI: InChI=1S/C51H72F2N12O11P2S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(66)63-39(30(2)3)49(69)61-31(4)47(67)62-33-21-19-32(20-22-33)25-80-77(70)43-35(75-51(38(43)53)65-29-60-41-46(65)57-27-58-48(41)68)24-73-78(71,79)76-42-34(23-72-77)74-50(37(42)52)64-28-59-40-44(54)55-26-56-45(40)64/h19-22,26-31,34-35,37-39,42-43,50-51H,5-18,23-25H2,1-4H3,(H,61,69)(H,62,67)(H,63,66)(H,71,79)(H2,54,55,56)(H,57,58,68)/t31-,34+,35+,37+,38+,39-,42+,43+,50+,51+,77?,78?/m0/s1
• InChIKey: VALKVNPFSQFVMI-NGVRWCIISA-N
• XLogP: 8.22
• TPSA: 303.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.29
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (CID 174099094) is N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]32)cc1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?

The InChIKey is VALKVNPFSQFVMI-NGVRWCIISA-N. The full InChI is InChI=1S/C51H72F2N12O11P2S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(66)63-39(30(2)3)49(69)61-31(4)47(67)62-33-21-19-32(20-22-33)25-80-77(70)43-35(75-51(38(43)53)65-29-60-41-46(65)57-27-58-48(41)68)24-73-78(71,79)76-42-34(23-72-77)74-50(37(42)52)64-28-59-40-44(54)55-26-56-45(40)64/h19-22,26-31,34-35,37-39,42-43,50-51H,5-18,23-25H2,1-4H3,(H,61,69)(H,62,67)(H,63,66)(H,71,79)(H2,54,55,56)(H,57,58,68)/t31-,34+,35+,37+,38+,39-,42+,43+,50+,51+,77?,78?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide has a molecular weight of 1193.29 g/mol, XLogP of 8.22, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is sourced from PubChem (CID 174099094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).