4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

C17H30N3O6PS — CID 149046467

About 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 149046467) has the molecular formula C17H30N3O6PS and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 149046467
• Molecular Formula: C17H30N3O6PS
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.16
• IUPAC Name: 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
• SMILES: COC1C(OP(O)(=S)OC(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C17H30N3O6PS/c1-10(2)25-27(22,28)26-13-11(9-17(3,4)5)24-15(14(13)23-6)20-8-7-12(18)19-16(20)21/h7-8,10-11,13-15H,9H2,1-6H3,(H,22,28)(H2,18,19,21)/t11-,13?,14?,15-,27?/m1/s1
• InChIKey: QIRSOVQOPFXMML-XWQOCAEPSA-N
• XLogP: 2.20
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (CID 149046467) is 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is COC1C(OP(O)(=S)OC(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is QIRSOVQOPFXMML-XWQOCAEPSA-N. The full InChI is InChI=1S/C17H30N3O6PS/c1-10(2)25-27(22,28)26-13-11(9-17(3,4)5)24-15(14(13)23-6)20-8-7-12(18)19-16(20)21/h7-8,10-11,13-15H,9H2,1-6H3,(H,22,28)(H2,18,19,21)/t11-,13?,14?,15-,27?/m1/s1.

What are the key properties of 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 435.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 149046467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).