propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H31N8O7P — CID 90445043

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90445043) has the molecular formula C22H31N8O7P and a molecular weight of 550.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90445043
• Molecular Formula: C22H31N8O7P
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](N)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H31N8O7P/c1-11(2)35-21(32)12(3)29-38(33,37-13-7-5-4-6-8-13)34-9-14-17(31)15(23)20(36-14)30-10-26-16-18(24)27-22(25)28-19(16)30/h4-8,10-12,14-15,17,20,31H,9,23H2,1-3H3,(H,29,33)(H4,24,25,27,28)/t12-,14+,15+,17+,20+,38-/m0/s1
• InChIKey: MMKKCMYAZAYPPX-YZKHFHAJSA-N
• XLogP: 0.71
• TPSA: 224.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90445043) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](N)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is MMKKCMYAZAYPPX-YZKHFHAJSA-N. The full InChI is InChI=1S/C22H31N8O7P/c1-11(2)35-21(32)12(3)29-38(33,37-13-7-5-4-6-8-13)34-9-14-17(31)15(23)20(36-14)30-10-26-16-18(24)27-22(25)28-19(16)30/h4-8,10-12,14-15,17,20,31H,9,23H2,1-3H3,(H,29,33)(H4,24,25,27,28)/t12-,14+,15+,17+,20+,38-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 550.51 g/mol, XLogP of 0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90445043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).