[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine

C54H89N15O11P2S — CID 158667418

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine (PubChem CID 158667418) has the molecular formula C54H89N15O11P2S and a molecular weight of 1218.41 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine
• PubChem CID: 158667418
• Molecular Formula: C54H89N15O11P2S
• Molecular Weight: 1218.41 g/mol
• Exact Mass: 1217.61
• IUPAC Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine
• SMILES: CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OC(C)(C)C.CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(O)OC(C)(C)C.CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC(C)(C)C
• InChI: InChI=1S/C18H30N5O5P.C18H30N5O4PS.C18H29N5O2/c1-17(2,3)8-12-11(27-29(24,25)28-18(4,5)6)7-13(26-12)23-10-22-14-15(19)20-9-21-16(14)23;1-17(2,3)8-12-11(26-28(24,29)27-18(4,5)6)7-13(25-12)23-10-22-14-15(19)20-9-21-16(14)23;1-17(2,3)8-12-11(25-18(4,5)6)7-13(24-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3,(H,24,25)(H2,19,20,21);9-13H,7-8H2,1-6H3,(H,24,29)(H2,19,20,21);9-13H,7-8H2,1-6H3,(H2,19,20,21)/t11-,12-,13-;11-,12-,13-,28?;11-,12-,13-/m111/s1
• InChIKey: IDNOAJHJHYRDLD-ADARYENBSA-N
• XLogP: 10.30
• TPSA: 340.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.41
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine?

The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine (CID 158667418) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine.

What is the SMILES notation for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine?

The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine is CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OC(C)(C)C.CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(O)OC(C)(C)C.CC(C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC(C)(C)C.

What is the InChIKey of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine?

The InChIKey is IDNOAJHJHYRDLD-ADARYENBSA-N. The full InChI is InChI=1S/C18H30N5O5P.C18H30N5O4PS.C18H29N5O2/c1-17(2,3)8-12-11(27-29(24,25)28-18(4,5)6)7-13(26-12)23-10-22-14-15(19)20-9-21-16(14)23;1-17(2,3)8-12-11(26-28(24,29)27-18(4,5)6)7-13(25-12)23-10-22-14-15(19)20-9-21-16(14)23;1-17(2,3)8-12-11(25-18(4,5)6)7-13(24-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3,(H,24,25)(H2,19,20,21);9-13H,7-8H2,1-6H3,(H,24,29)(H2,19,20,21);9-13H,7-8H2,1-6H3,(H2,19,20,21)/t11-,12-,13-;11-,12-,13-,28?;11-,12-,13-/m111/s1.

What are the key properties of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine?

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine has a molecular weight of 1218.41 g/mol, XLogP of 10.30, 13 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 158667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).