[(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium

C33H50N9O12P2Si+ — CID 155663652

About [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium

[(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium (PubChem CID 155663652) has the molecular formula C33H50N9O12P2Si+ and a molecular weight of 854.85 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155663652
• Molecular Formula: C33H50N9O12P2Si+
• Molecular Weight: 854.85 g/mol
• Exact Mass: 854.28
• IUPAC Name: [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(OCCC#N)OC[C@H]2C[C@@H](Nc3ccncn3)C[C@@H]2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C33H49N9O12P2Si/c1-19(2)29(44)40-32-39-28-25(30(45)41-32)37-18-42(28)31-27(26(23(15-43)51-31)54-57(6,7)33(3,4)5)53-56(48,49-12-8-10-34)50-16-20-13-21(14-22(20)52-55(46)47)38-24-9-11-35-17-36-24/h9,11,17-23,26-27,31,43H,8,12-16H2,1-7H3,(H3-,35,36,38,39,40,41,44,45,46,47)/p+1/t20-,21-,22+,23-,26-,27-,31-,56?/m1/s1
• InChIKey: GDQYBBJBPNLJEO-JSJHIZSGSA-O
• XLogP: 4.15
• TPSA: 284.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.85
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
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 [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium (CID 155663652) is [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(OCCC#N)OC[C@H]2C[C@@H](Nc3ccncn3)C[C@@H]2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?

The InChIKey is GDQYBBJBPNLJEO-JSJHIZSGSA-O. The full InChI is InChI=1S/C33H49N9O12P2Si/c1-19(2)29(44)40-32-39-28-25(30(45)41-32)37-18-42(28)31-27(26(23(15-43)51-31)54-57(6,7)33(3,4)5)53-56(48,49-12-8-10-34)50-16-20-13-21(14-22(20)52-55(46)47)38-24-9-11-35-17-36-24/h9,11,17-23,26-27,31,43H,8,12-16H2,1-7H3,(H3-,35,36,38,39,40,41,44,45,46,47)/p+1/t20-,21-,22+,23-,26-,27-,31-,56?/m1/s1.

What are the key properties of [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?

[(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium has a molecular weight of 854.85 g/mol, XLogP of 4.15, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155663652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).