[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

C22H29FN3O10P — CID 142622633

About [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (PubChem CID 142622633) has the molecular formula C22H29FN3O10P and a molecular weight of 545.46 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
• PubChem CID: 142622633
• Molecular Formula: C22H29FN3O10P
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
• SMILES: CCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NCC(OC)OC)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O10P/c1-4-19(27)35-16-10-18(26-12-15(23)21(28)25-22(26)29)34-17(16)13-33-37(30,24-11-20(31-2)32-3)36-14-8-6-5-7-9-14/h5-9,12,16-18,20H,4,10-11,13H2,1-3H3,(H,24,30)(H,25,28,29)/t16-,17+,18+,37?/m0/s1
• InChIKey: CUDOJGJNNFVQPT-QYXZXOAVSA-N
• XLogP: 1.70
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The IUPAC name of [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (CID 142622633) is [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The canonical SMILES for [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is CCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NCC(OC)OC)Oc1ccccc1.

What is the InChIKey of [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The InChIKey is CUDOJGJNNFVQPT-QYXZXOAVSA-N. The full InChI is InChI=1S/C22H29FN3O10P/c1-4-19(27)35-16-10-18(26-12-15(23)21(28)25-22(26)29)34-17(16)13-33-37(30,24-11-20(31-2)32-3)36-14-8-6-5-7-9-14/h5-9,12,16-18,20H,4,10-11,13H2,1-3H3,(H,24,30)(H,25,28,29)/t16-,17+,18+,37?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate has a molecular weight of 545.46 g/mol, XLogP of 1.70, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is sourced from PubChem (CID 142622633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).