propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N9O7P — CID 90444951

About propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90444951) has the molecular formula C23H30N9O7P and a molecular weight of 575.52 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90444951
• Molecular Formula: C23H30N9O7P
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.20
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H30N9O7P/c1-13(2)37-21(34)14(3)29-40(35,39-15-8-6-5-7-9-15)36-10-16-18(33)23(4,30-31-25)22(38-16)32-12-28-17-19(24)26-11-27-20(17)32/h5-9,11-14,16,18,22,33H,10H2,1-4H3,(H,29,35)(H2,24,26,27)/t14-,16-,18-,22-,23-,40?/m1/s1
• InChIKey: HHLJBOFKDWIPJK-UXMWETOESA-N
• XLogP: 2.87
• TPSA: 221.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90444951) is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HHLJBOFKDWIPJK-UXMWETOESA-N. The full InChI is InChI=1S/C23H30N9O7P/c1-13(2)37-21(34)14(3)29-40(35,39-15-8-6-5-7-9-15)36-10-16-18(33)23(4,30-31-25)22(38-16)32-12-28-17-19(24)26-11-27-20(17)32/h5-9,11-14,16,18,22,33H,10H2,1-4H3,(H,29,35)(H2,24,26,27)/t14-,16-,18-,22-,23-,40?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 575.52 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90444951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).