propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate

C21H34N3O11PS — CID 90055821

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate (PubChem CID 90055821) has the molecular formula C21H34N3O11PS and a molecular weight of 567.55 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate
• PubChem CID: 90055821
• Molecular Formula: C21H34N3O11PS
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.17
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate
• SMILES: CCOC(=O)CCSP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C21H34N3O11PS/c1-6-32-16(26)8-10-37-36(31,23-13(4)18(28)34-12(2)3)33-11-14-17(27)21(5,30)19(35-14)24-9-7-15(25)22-20(24)29/h7,9,12-14,17,19,27,30H,6,8,10-11H2,1-5H3,(H,23,31)(H,22,25,29)/t13-,14-,17-,19-,21-,36?/m1/s1
• InChIKey: HJNIBIKEZBOZIM-LBHGWPMISA-N
• XLogP: 0.29
• TPSA: 195.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate (CID 90055821) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate is CCOC(=O)CCSP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?

The InChIKey is HJNIBIKEZBOZIM-LBHGWPMISA-N. The full InChI is InChI=1S/C21H34N3O11PS/c1-6-32-16(26)8-10-37-36(31,23-13(4)18(28)34-12(2)3)33-11-14-17(27)21(5,30)19(35-14)24-9-7-15(25)22-20(24)29/h7,9,12-14,17,19,27,30H,6,8,10-11H2,1-5H3,(H,23,31)(H,22,25,29)/t13-,14-,17-,19-,21-,36?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate has a molecular weight of 567.55 g/mol, XLogP of 0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 90055821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).