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

C20H31N2O11PS — CID 90381151

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate (PubChem CID 90381151) has the molecular formula C20H31N2O11PS and a molecular weight of 538.51 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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate
• PubChem CID: 90381151
• Molecular Formula: C20H31N2O11PS
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.14
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate
• SMILES: COC(=O)CSP(=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/C20H31N2O11PS/c1-11(2)32-18(27)12(3)21-34(29,35-10-16(25)30-5)31-9-14-17(26)20(4,28)19(33-14)22-7-6-13(23)8-15(22)24/h6-7,11-12,14,17,19,26,28H,8-10H2,1-5H3,(H,21,29)/t12?,14-,17-,19-,20-,34?/m1/s1
• InChIKey: BBBKEMQMDGVSFV-PBVYWLKXSA-N
• XLogP: 0.10
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate (CID 90381151) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate is COC(=O)CSP(=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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate?

The InChIKey is BBBKEMQMDGVSFV-PBVYWLKXSA-N. The full InChI is InChI=1S/C20H31N2O11PS/c1-11(2)32-18(27)12(3)21-34(29,35-10-16(25)30-5)31-9-14-17(26)20(4,28)19(33-14)22-7-6-13(23)8-15(22)24/h6-7,11-12,14,17,19,26,28H,8-10H2,1-5H3,(H,21,29)/t12?,14-,17-,19-,20-,34?/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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate has a molecular weight of 538.51 g/mol, XLogP of 0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 90381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).