[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid

C18H25N4O10P — CID 51001503

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid (PubChem CID 51001503) has the molecular formula C18H25N4O10P and a molecular weight of 488.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
• PubChem CID: 51001503
• Molecular Formula: C18H25N4O10P
• Molecular Weight: 488.39 g/mol
• Exact Mass: 488.13
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
• SMILES: Nc1ccn([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.O=P(O)(O)O
• InChI: InChI=1S/C18H22N4O6.H3O4P/c19-11(8-10-4-2-1-3-5-10)17(25)27-9-12-14(23)15(24)16(28-12)22-7-6-13(20)21-18(22)26;1-5(2,3)4/h1-7,11-12,14-16,23-24H,8-9,19H2,(H2,20,21,26);(H3,1,2,3,4)/t11-,12+,14+,15-,16+;/m0./s1
• InChIKey: RVVZSAUOTJBKEN-DCFNXYTKSA-N
• XLogP: -2.37
• TPSA: 240.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid (CID 51001503) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid is Nc1ccn([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.O=P(O)(O)O.

What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?

The InChIKey is RVVZSAUOTJBKEN-DCFNXYTKSA-N. The full InChI is InChI=1S/C18H22N4O6.H3O4P/c19-11(8-10-4-2-1-3-5-10)17(25)27-9-12-14(23)15(24)16(28-12)22-7-6-13(20)21-18(22)26;1-5(2,3)4/h1-7,11-12,14-16,23-24H,8-9,19H2,(H2,20,21,26);(H3,1,2,3,4)/t11-,12+,14+,15-,16+;/m0./s1.

What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid?

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid has a molecular weight of 488.39 g/mol, XLogP of -2.37, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid is sourced from PubChem (CID 51001503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).