[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C21H35FN3O13P — CID 144766650

About [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 144766650) has the molecular formula C21H35FN3O13P and a molecular weight of 587.49 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 144766650
• Molecular Formula: C21H35FN3O13P
• Molecular Weight: 587.49 g/mol
• Exact Mass: 587.19
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC[C@]1(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](N2C=CC(N)NC2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C21H35FN3O13P/c1-6-21(16(26)15(22)17(38-21)25-8-7-14(23)24-18(25)27)9-33-39(30,34-10-31-19(28)36-12(2)3)35-11-32-20(29)37-13(4)5/h7-8,12-17,26H,6,9-11,23H2,1-5H3,(H,24,27)/t14?,15-,16+,17-,21-/m1/s1
• InChIKey: BKOLEYKPMKEASZ-SXXYKNMOSA-N
• XLogP: 2.21
• TPSA: 203.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
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 [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 144766650) is [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC[C@]1(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](N2C=CC(N)NC2=O)[C@H](F)[C@@H]1O.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is BKOLEYKPMKEASZ-SXXYKNMOSA-N. The full InChI is InChI=1S/C21H35FN3O13P/c1-6-21(16(26)15(22)17(38-21)25-8-7-14(23)24-18(25)27)9-33-39(30,34-10-31-19(28)36-12(2)3)35-11-32-20(29)37-13(4)5/h7-8,12-17,26H,6,9-11,23H2,1-5H3,(H,24,27)/t14?,15-,16+,17-,21-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 587.49 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 144766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).