[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride

C25H26ClN3O7 — CID 90678028

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride (PubChem CID 90678028) has the molecular formula C25H26ClN3O7 and a molecular weight of 515.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
• PubChem CID: 90678028
• Molecular Formula: C25H26ClN3O7
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.15
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
• SMILES: Cl.Nc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)Cc3ccccc3)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C25H25N3O7.ClH/c26-19-11-12-28(25(32)27-19)24-22(31)23(35-21(30)14-17-9-5-2-6-10-17)18(34-24)15-33-20(29)13-16-7-3-1-4-8-16;/h1-12,18,22-24,31H,13-15H2,(H2,26,27,32);1H/t18-,22+,23-,24-;/m1./s1
• InChIKey: CJHBXRKVZVBFIO-LGFUKJDYSA-N
• XLogP: 1.45
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride (CID 90678028) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride?

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride is Cl.Nc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)Cc3ccccc3)[C@@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride?

The InChIKey is CJHBXRKVZVBFIO-LGFUKJDYSA-N. The full InChI is InChI=1S/C25H25N3O7.ClH/c26-19-11-12-28(25(32)27-19)24-22(31)23(35-21(30)14-17-9-5-2-6-10-17)18(34-24)15-33-20(29)13-16-7-3-1-4-8-16;/h1-12,18,22-24,31H,13-15H2,(H2,26,27,32);1H/t18-,22+,23-,24-;/m1./s1.

What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride?

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride has a molecular weight of 515.95 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride is sourced from PubChem (CID 90678028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).