propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate

C20H33N2O9PS — CID 90381140

About propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate (PubChem CID 90381140) has the molecular formula C20H33N2O9PS and a molecular weight of 508.53 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
• PubChem CID: 90381140
• Molecular Formula: C20H33N2O9PS
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.16
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
• SMILES: CCCSP(=O)(NC(C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C20H33N2O9PS/c1-6-9-33-32(28,21-13(4)18(26)30-12(2)3)29-11-15-17(25)20(5,27)19(31-15)22-8-7-14(23)10-16(22)24/h7-8,12-13,15,17,19,25,27H,6,9-11H2,1-5H3,(H,21,28)/t13?,15-,17-,19-,20-,32?/m1/s1
• InChIKey: MOQFVQPNGDHMGJ-QTJQBCKDSA-N
• XLogP: 1.34
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate (CID 90381140) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate is CCCSP(=O)(NC(C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The InChIKey is MOQFVQPNGDHMGJ-QTJQBCKDSA-N. The full InChI is InChI=1S/C20H33N2O9PS/c1-6-9-33-32(28,21-13(4)18(26)30-12(2)3)29-11-15-17(25)20(5,27)19(31-15)22-8-7-14(23)10-16(22)24/h7-8,12-13,15,17,19,25,27H,6,9-11H2,1-5H3,(H,21,28)/t13?,15-,17-,19-,20-,32?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate has a molecular weight of 508.53 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 90381140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).