propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29ClN5O7P — CID 170125737

About propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170125737) has the molecular formula C23H29ClN5O7P and a molecular weight of 553.94 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170125737
• Molecular Formula: C23H29ClN5O7P
• Molecular Weight: 553.94 g/mol
• Exact Mass: 553.15
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc2nccnc2n1[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@H]1Cl
• InChI: InChI=1S/C23H29ClN5O7P/c1-13(2)34-23(31)14(3)28-37(32,36-16-8-6-5-7-9-16)33-12-17-19(30)18(24)22(35-17)29-15(4)27-20-21(29)26-11-10-25-20/h5-11,13-14,17-19,22,30H,12H2,1-4H3,(H,28,32)/t14-,17-,18+,19-,22-,37-/m1/s1
• InChIKey: OQTJIEBDPWKEHW-JGCARENHSA-N
• XLogP: 3.13
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170125737) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc2nccnc2n1[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@H]1Cl.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OQTJIEBDPWKEHW-JGCARENHSA-N. The full InChI is InChI=1S/C23H29ClN5O7P/c1-13(2)34-23(31)14(3)28-37(32,36-16-8-6-5-7-9-16)33-12-17-19(30)18(24)22(35-17)29-15(4)27-20-21(29)26-11-10-25-20/h5-11,13-14,17-19,22,30H,12H2,1-4H3,(H,28,32)/t14-,17-,18+,19-,22-,37-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 553.94 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170125737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).