N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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

C33H48N8O11P2S2Si — CID 162427068

About N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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 162427068) has the molecular formula C33H48N8O11P2S2Si and a molecular weight of 886.96 g/mol. Its IUPAC name is N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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: 162427068
• Molecular Formula: C33H48N8O11P2S2Si
• Molecular Weight: 886.96 g/mol
• Exact Mass: 886.21
• IUPAC Name: N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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)(=S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=S)(OCCC#N)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C33H48N8O11P2S2Si/c1-19(2)29(42)39-32-38-28-25(30(43)40-32)37-18-41(28)31-27-26(52-57(6,7)33(3,4)5)23(49-31)16-46-53(44,55)50-22-14-21(48-24-9-11-35-17-36-24)13-20(22)15-47-54(56,51-27)45-12-8-10-34/h9,11,17-23,26-27,31H,8,12-16H2,1-7H3,(H,44,55)(H2,38,39,40,42,43)/t20-,21-,22+,23-,26-,27-,31-,53?,54+/m1/s1
• InChIKey: ABAXCXKRGVJDAK-QKAFTLINSA-N
• XLogP: 4.84
• TPSA: 236.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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 162427068) is N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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)(=S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=S)(OCCC#N)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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 ABAXCXKRGVJDAK-QKAFTLINSA-N. The full InChI is InChI=1S/C33H48N8O11P2S2Si/c1-19(2)29(42)39-32-38-28-25(30(43)40-32)37-18-41(28)31-27-26(52-57(6,7)33(3,4)5)23(49-31)16-46-53(44,55)50-22-14-21(48-24-9-11-35-17-36-24)13-20(22)15-47-54(56,51-27)45-12-8-10-34/h9,11,17-23,26-27,31H,8,12-16H2,1-7H3,(H,44,55)(H2,38,39,40,42,43)/t20-,21-,22+,23-,26-,27-,31-,53?,54+/m1/s1.

What are the key properties of N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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 886.96 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(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 162427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).