[(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate

C15H26N3O8PS — CID 165157398

About [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate

[(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate (PubChem CID 165157398) has the molecular formula C15H26N3O8PS and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
• PubChem CID: 165157398
• Molecular Formula: C15H26N3O8PS
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.13
• IUPAC Name: [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
• SMILES: [2H]C([2H])(OP(=O)(O)OC[C@H](N)CCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
• InChI: InChI=1S/C15H26N3O8PS/c1-3-4-9(16)7-24-27(22,23)25-8-10-12(20)15(2,21)13(26-10)18-6-5-11(19)17-14(18)28/h5-6,9-10,12-13,20-21H,3-4,7-8,16H2,1-2H3,(H,22,23)(H,17,19,28)/t9-,10-,12+,13-,15?/m1/s1/i8D2
• InChIKey: AZWORNRZQSRJSX-QDJYQDQPSA-N
• XLogP: 0.18
• TPSA: 169.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate?

The IUPAC name of [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate (CID 165157398) is [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate?

The canonical SMILES for [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OC[C@H](N)CCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.

What is the InChIKey of [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate?

The InChIKey is AZWORNRZQSRJSX-QDJYQDQPSA-N. The full InChI is InChI=1S/C15H26N3O8PS/c1-3-4-9(16)7-24-27(22,23)25-8-10-12(20)15(2,21)13(26-10)18-6-5-11(19)17-14(18)28/h5-6,9-10,12-13,20-21H,3-4,7-8,16H2,1-2H3,(H,22,23)(H,17,19,28)/t9-,10-,12+,13-,15?/m1/s1/i8D2.

What are the key properties of [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate?

[(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate has a molecular weight of 441.44 g/mol, XLogP of 0.18, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate is sourced from PubChem (CID 165157398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).