[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C49H57FN9O14P2SSi+ — CID 162693614

About [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162693614) has the molecular formula C49H57FN9O14P2SSi+ and a molecular weight of 1137.14 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 162693614
• Molecular Formula: C49H57FN9O14P2SSi+
• Molecular Weight: 1137.14 g/mol
• Exact Mass: 1136.30
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(=O)n(CCOC(=O)c3ccccc3)cnc21
• InChI: InChI=1S/C49H56FN9O14P2SSi/c1-49(2,3)77(5,6)73-40-38(71-74(64)65)34(70-47(40)58-24-32-18-13-20-57(41-35(32)42(58)53-27-52-41)44(61)30-14-9-7-10-15-30)26-68-75(76,67-22-19-51-4)72-39-36(50)33(25-60)69-46(39)59-29-54-37-43(59)55-28-56(45(37)62)21-23-66-48(63)31-16-11-8-12-17-31/h7-12,14-17,24,27-29,33-34,36,38-40,46-47,60H,13,18-23,25-26H2,1-3,5-6H3/p+1/t33-,34-,36-,38-,39-,40-,46-,47-,75?/m1/s1
• InChIKey: WKKMIGVGWNDEAW-VOZIBHFJSA-O
• XLogP: 6.60
• TPSA: 256.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.14
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 162693614) is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(=O)n(CCOC(=O)c3ccccc3)cnc21.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is WKKMIGVGWNDEAW-VOZIBHFJSA-O. The full InChI is InChI=1S/C49H56FN9O14P2SSi/c1-49(2,3)77(5,6)73-40-38(71-74(64)65)34(70-47(40)58-24-32-18-13-20-57(41-35(32)42(58)53-27-52-41)44(61)30-14-9-7-10-15-30)26-68-75(76,67-22-19-51-4)72-39-36(50)33(25-60)69-46(39)59-29-54-37-43(59)55-28-56(45(37)62)21-23-66-48(63)31-16-11-8-12-17-31/h7-12,14-17,24,27-29,33-34,36,38-40,46-47,60H,13,18-23,25-26H2,1-3,5-6H3/p+1/t33-,34-,36-,38-,39-,40-,46-,47-,75?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1137.14 g/mol, XLogP of 6.60, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162693614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).