(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C13H20N3O9PS — CID 144807281

About (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 144807281) has the molecular formula C13H20N3O9PS and a molecular weight of 425.36 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• PubChem CID: 144807281
• Molecular Formula: C13H20N3O9PS
• Molecular Weight: 425.36 g/mol
• Exact Mass: 425.07
• IUPAC Name: (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• SMILES: C[C@H](NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C13H20N3O9PS/c1-6(10(19)20)15-26(22,23)24-5-7-9(18)13(2,21)11(25-7)16-4-3-8(17)14-12(16)27/h3-4,6-7,9,11,18,21H,5H2,1-2H3,(H,19,20)(H,14,17,27)(H2,15,22,23)/t6-,7+,9-,11+,13?/m0/s1
• InChIKey: XQOPKMRRPIXLHR-UAZZHPLPSA-N
• XLogP: -0.91
• TPSA: 183.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.36
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 144807281) is (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The InChIKey is XQOPKMRRPIXLHR-UAZZHPLPSA-N. The full InChI is InChI=1S/C13H20N3O9PS/c1-6(10(19)20)15-26(22,23)24-5-7-9(18)13(2,21)11(25-7)16-4-3-8(17)14-12(16)27/h3-4,6-7,9,11,18,21H,5H2,1-2H3,(H,19,20)(H,14,17,27)(H2,15,22,23)/t6-,7+,9-,11+,13?/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 425.36 g/mol, XLogP of -0.91, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 144807281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).