[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C32H54N10O14P2Si2 — CID 137069442

About [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137069442) has the molecular formula C32H54N10O14P2Si2 and a molecular weight of 920.96 g/mol. Its IUPAC name is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137069442
• Molecular Formula: C32H54N10O14P2Si2
• Molecular Weight: 920.96 g/mol
• Exact Mass: 920.28
• IUPAC Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](COP(=O)(O)OC2C(O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C32H54N10O14P2Si2/c1-31(2,3)59(7,8)55-21-17(12-50-57(45,46)47)53-29(42-15-38-19-26(42)39-30(34)40-27(19)44)23(21)54-58(48,49)51-11-16-20(43)22(56-60(9,10)32(4,5)6)28(52-16)41-14-37-18-24(33)35-13-36-25(18)41/h13-17,20-23,28-29,43H,11-12H2,1-10H3,(H,48,49)(H2,33,35,36)(H2,45,46,47)(H3,34,39,40,44)/t16-,17-,20?,21?,22?,23?,28-,29-/m1/s1
• InChIKey: QTRLBXAYNQSJMN-GINZDJPISA-N
• XLogP: 2.67
• TPSA: 338.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.96
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137069442) is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](COP(=O)(O)OC2C(O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is QTRLBXAYNQSJMN-GINZDJPISA-N. The full InChI is InChI=1S/C32H54N10O14P2Si2/c1-31(2,3)59(7,8)55-21-17(12-50-57(45,46)47)53-29(42-15-38-19-26(42)39-30(34)40-27(19)44)23(21)54-58(48,49)51-11-16-20(43)22(56-60(9,10)32(4,5)6)28(52-16)41-14-37-18-24(33)35-13-36-25(18)41/h13-17,20-23,28-29,43H,11-12H2,1-10H3,(H,48,49)(H2,33,35,36)(H2,45,46,47)(H3,34,39,40,44)/t16-,17-,20?,21?,22?,23?,28-,29-/m1/s1.

What are the key properties of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 920.96 g/mol, XLogP of 2.67, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137069442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).