[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate

C19H29F2N4O11P — CID 58537057

About [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate

[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate (PubChem CID 58537057) has the molecular formula C19H29F2N4O11P and a molecular weight of 558.43 g/mol. Its IUPAC name is [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate.

Molecular Properties

• Compound Name: [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate
• PubChem CID: 58537057
• Molecular Formula: C19H29F2N4O11P
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.15
• IUPAC Name: [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate
• SMILES: CC(C)(C)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C19H29F2N4O11P/c1-18(2,3)23-6-4-13(26)32-9-14(27)33-10-35-37(30,31)34-8-11-15(28)19(20,21)16(36-11)25-7-5-12(22)24-17(25)29/h5,7,11,15-16,23,28H,4,6,8-10H2,1-3H3,(H,30,31)(H2,22,24,29)/t11-,15-,16-/m1/s1
• InChIKey: LGYAXUGGXOQULA-HFBAOOFYSA-N
• XLogP: -0.33
• TPSA: 210.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate?

The IUPAC name of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate (CID 58537057) is [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate.

What is the SMILES notation for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate?

The canonical SMILES for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate is CC(C)(C)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate?

The InChIKey is LGYAXUGGXOQULA-HFBAOOFYSA-N. The full InChI is InChI=1S/C19H29F2N4O11P/c1-18(2,3)23-6-4-13(26)32-9-14(27)33-10-35-37(30,31)34-8-11-15(28)19(20,21)16(36-11)25-7-5-12(22)24-17(25)29/h5,7,11,15-16,23,28H,4,6,8-10H2,1-3H3,(H,30,31)(H2,22,24,29)/t11-,15-,16-/m1/s1.

What are the key properties of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate?

[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate has a molecular weight of 558.43 g/mol, XLogP of -0.33, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate is sourced from PubChem (CID 58537057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).