[(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate

C27H37FN3O10P — CID 155408933

About [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate

[(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate (PubChem CID 155408933) has the molecular formula C27H37FN3O10P and a molecular weight of 613.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate
• PubChem CID: 155408933
• Molecular Formula: C27H37FN3O10P
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.22
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(NC(C)C2OCCO2)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C27H37FN3O10P/c1-4-5-7-12-22(33)40-23-20(39-25(27(23,3)28)31-14-13-21(32)29-26(31)34)17-38-42(35,41-19-10-8-6-9-11-19)30-18(2)24-36-15-16-37-24/h6,8-11,13-14,18,20,23-25H,4-5,7,12,15-17H2,1-3H3,(H,30,35)(H,29,32,34)/t18?,20-,23-,25-,27-,42?/m1/s1
• InChIKey: VTGPZYUCHXKTRE-XLSUGYOKSA-N
• XLogP: 3.21
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate (CID 155408933) is [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate is CCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(NC(C)C2OCCO2)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate?

The InChIKey is VTGPZYUCHXKTRE-XLSUGYOKSA-N. The full InChI is InChI=1S/C27H37FN3O10P/c1-4-5-7-12-22(33)40-23-20(39-25(27(23,3)28)31-14-13-21(32)29-26(31)34)17-38-42(35,41-19-10-8-6-9-11-19)30-18(2)24-36-15-16-37-24/h6,8-11,13-14,18,20,23-25H,4-5,7,12,15-17H2,1-3H3,(H,30,35)(H,29,32,34)/t18?,20-,23-,25-,27-,42?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate?

[(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate has a molecular weight of 613.58 g/mol, XLogP of 3.21, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[1-(1,3-dioxolan-2-yl)ethylamino]-phenoxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] hexanoate is sourced from PubChem (CID 155408933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).