propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

C22H32ClN4O9P — CID 143527398

About propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 143527398) has the molecular formula C22H32ClN4O9P and a molecular weight of 562.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 143527398
• Molecular Formula: C22H32ClN4O9P
• Molecular Weight: 562.94 g/mol
• Exact Mass: 562.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CO[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(Cl)cc1)[C@@](C)(O)[C@@H](O)n1ccc(N)nc1=O
• InChI: InChI=1S/C22H32ClN4O9P/c1-13(2)35-19(28)14(3)26-37(32,36-16-8-6-15(23)7-9-16)34-12-17(33-5)22(4,31)20(29)27-11-10-18(24)25-21(27)30/h6-11,13-14,17,20,29,31H,12H2,1-5H3,(H,26,32)(H2,24,25,30)/t14-,17+,20+,22+,37?/m0/s1
• InChIKey: DXFMAVDZXYZBMX-UZRLBYFCSA-N
• XLogP: 1.87
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 143527398) is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is CO[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(Cl)cc1)[C@@](C)(O)[C@@H](O)n1ccc(N)nc1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is DXFMAVDZXYZBMX-UZRLBYFCSA-N. The full InChI is InChI=1S/C22H32ClN4O9P/c1-13(2)35-19(28)14(3)26-37(32,36-16-8-6-15(23)7-9-16)34-12-17(33-5)22(4,31)20(29)27-11-10-18(24)25-21(27)30/h6-11,13-14,17,20,29,31H,12H2,1-5H3,(H,26,32)(H2,24,25,30)/t14-,17+,20+,22+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 562.94 g/mol, XLogP of 1.87, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 143527398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).