[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate

C17H24F2N4O7 — CID 146366511

About [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate

[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate (PubChem CID 146366511) has the molecular formula C17H24F2N4O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate.

Molecular Properties

• Compound Name: [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate
• PubChem CID: 146366511
• Molecular Formula: C17H24F2N4O7
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.16
• IUPAC Name: [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate
• SMILES: CC(C)NCCC(=O)OCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C17H24F2N4O7/c1-9(2)20-5-3-13(26)29-8-12(25)21-11-4-6-23(16(28)22-11)15-17(18,19)14(27)10(7-24)30-15/h4,6,9-10,14-15,20,24,27H,3,5,7-8H2,1-2H3,(H,21,22,25,28)/t10-,14-,15-/m1/s1
• InChIKey: SAJOVDHFLGZCOB-VCTAVGKDSA-N
• XLogP: -1.00
• TPSA: 152.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate?

The IUPAC name of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate (CID 146366511) is [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate.

What is the SMILES notation for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate?

The canonical SMILES for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)OCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate?

The InChIKey is SAJOVDHFLGZCOB-VCTAVGKDSA-N. The full InChI is InChI=1S/C17H24F2N4O7/c1-9(2)20-5-3-13(26)29-8-12(25)21-11-4-6-23(16(28)22-11)15-17(18,19)14(27)10(7-24)30-15/h4,6,9-10,14-15,20,24,27H,3,5,7-8H2,1-2H3,(H,21,22,25,28)/t10-,14-,15-/m1/s1.

What are the key properties of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate?

[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate has a molecular weight of 434.40 g/mol, XLogP of -1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 146366511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).