[(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid

C22H32N5O8P — CID 138613691

About [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid

[(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 138613691) has the molecular formula C22H32N5O8P and a molecular weight of 525.50 g/mol. Its IUPAC name is [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• PubChem CID: 138613691
• Molecular Formula: C22H32N5O8P
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.20
• IUPAC Name: [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• SMILES: CC(C)C(N)C(=O)O[C@@H]1[C@@H](COP(=O)(O)NCc2ccccc2)OC(n2ccc(N)nc2=O)[C@]1(C)O
• InChI: InChI=1S/C22H32N5O8P/c1-13(2)17(24)19(28)35-18-15(12-33-36(31,32)25-11-14-7-5-4-6-8-14)34-20(22(18,3)30)27-10-9-16(23)26-21(27)29/h4-10,13,15,17-18,20,30H,11-12,24H2,1-3H3,(H2,23,26,29)(H2,25,31,32)/t15-,17?,18-,20?,22-/m1/s1
• InChIKey: UYAJEXAMPOWBIS-UUFYJFAHSA-N
• XLogP: 0.28
• TPSA: 201.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
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,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The IUPAC name of [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 138613691) is [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

What is the SMILES notation for [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The canonical SMILES for [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid is CC(C)C(N)C(=O)O[C@@H]1[C@@H](COP(=O)(O)NCc2ccccc2)OC(n2ccc(N)nc2=O)[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The InChIKey is UYAJEXAMPOWBIS-UUFYJFAHSA-N. The full InChI is InChI=1S/C22H32N5O8P/c1-13(2)17(24)19(28)35-18-15(12-33-36(31,32)25-11-14-7-5-4-6-8-14)34-20(22(18,3)30)27-10-9-16(23)26-21(27)29/h4-10,13,15,17-18,20,30H,11-12,24H2,1-3H3,(H2,23,26,29)(H2,25,31,32)/t15-,17?,18-,20?,22-/m1/s1.

What are the key properties of [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

[(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid has a molecular weight of 525.50 g/mol, XLogP of 0.28, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 138613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).