propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H29Cl2N4O8P — CID 118970669

About propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118970669) has the molecular formula C22H29Cl2N4O8P and a molecular weight of 579.37 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118970669
• Molecular Formula: C22H29Cl2N4O8P
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.11
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2cc(Cl)c(N)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29Cl2N4O8P/c1-12(2)34-19(30)13(3)27-37(32,36-14-8-6-5-7-9-14)33-11-16-17(29)22(4,24)20(35-16)28-10-15(23)18(25)26-21(28)31/h5-10,12-13,16-17,20,29H,11H2,1-4H3,(H,27,32)(H2,25,26,31)/t13-,16-,17-,20?,22-,37?/m1/s1
• InChIKey: PNWCMQFPHAQHOG-JGJQEBEKSA-N
• XLogP: 2.87
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118970669) is propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2cc(Cl)c(N)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PNWCMQFPHAQHOG-JGJQEBEKSA-N. The full InChI is InChI=1S/C22H29Cl2N4O8P/c1-12(2)34-19(30)13(3)27-37(32,36-14-8-6-5-7-9-14)33-11-16-17(29)22(4,24)20(35-16)28-10-15(23)18(25)26-21(28)31/h5-10,12-13,16-17,20,29H,11H2,1-4H3,(H,27,32)(H2,25,26,31)/t13-,16-,17-,20?,22-,37?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 579.37 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118970669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).