tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate

C30H47F2N3O10 — CID 162539326

About tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate

tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate (PubChem CID 162539326) has the molecular formula C30H47F2N3O10 and a molecular weight of 647.71 g/mol. Its IUPAC name is tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate
• PubChem CID: 162539326
• Molecular Formula: C30H47F2N3O10
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.32
• IUPAC Name: tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCCCCCCCCCO)nc2=O)C(F)(F)[C@@]1(O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47F2N3O10/c1-27(2,3)44-24(38)29(41)20(19-42-26(40)45-28(4,5)6)43-23(30(29,31)32)35-17-16-21(34-25(35)39)33-22(37)15-13-11-9-7-8-10-12-14-18-36/h16-17,20,23,36,41H,7-15,18-19H2,1-6H3,(H,33,34,37,39)/t20-,23-,29+/m1/s1
• InChIKey: SYFGRYYDOHHBAZ-XCSROIPSSA-N
• XLogP: 4.24
• TPSA: 175.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate?

The IUPAC name of tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate (CID 162539326) is tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate?

The canonical SMILES for tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate is CC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCCCCCCCCCO)nc2=O)C(F)(F)[C@@]1(O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate?

The InChIKey is SYFGRYYDOHHBAZ-XCSROIPSSA-N. The full InChI is InChI=1S/C30H47F2N3O10/c1-27(2,3)44-24(38)29(41)20(19-42-26(40)45-28(4,5)6)43-23(30(29,31)32)35-17-16-21(34-25(35)39)33-22(37)15-13-11-9-7-8-10-12-14-18-36/h16-17,20,23,36,41H,7-15,18-19H2,1-6H3,(H,33,34,37,39)/t20-,23-,29+/m1/s1.

What are the key properties of tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate?

tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate has a molecular weight of 647.71 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[4-(11-hydroxyundecanoylamino)-2-oxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolane-3-carboxylate is sourced from PubChem (CID 162539326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).