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

C22H29BrN3O10P — CID 118970424

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

propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118970424) has the molecular formula C22H29BrN3O10P and a molecular weight of 606.36 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118970424
• Molecular Formula: C22H29BrN3O10P
• Molecular Weight: 606.36 g/mol
• Exact Mass: 605.08
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1OC(n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29BrN3O10P/c1-12(2)34-19(29)13(3)25-37(32,36-14-8-6-5-7-9-14)33-11-16-17(27)22(4,31)20(35-16)26-10-15(23)18(28)24-21(26)30/h5-10,12-13,16-17,20,27,31H,11H2,1-4H3,(H,25,32)(H,24,28,30)/t13-,16-,17-,20?,22-,37-/m1/s1
• InChIKey: HKQXQLKBCZWQCU-JLJDPERRSA-N
• XLogP: 1.44
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.36
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118970424) is propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1OC(n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is HKQXQLKBCZWQCU-JLJDPERRSA-N. The full InChI is InChI=1S/C22H29BrN3O10P/c1-12(2)34-19(29)13(3)25-37(32,36-14-8-6-5-7-9-14)33-11-16-17(27)22(4,31)20(35-16)26-10-15(23)18(28)24-21(26)30/h5-10,12-13,16-17,20,27,31H,11H2,1-4H3,(H,25,32)(H,24,28,30)/t13-,16-,17-,20?,22-,37-/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 606.36 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118970424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).