propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H27Cl2N6O6PS — CID 118125984

About propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118125984) has the molecular formula C22H27Cl2N6O6PS and a molecular weight of 605.44 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118125984
• Molecular Formula: C22H27Cl2N6O6PS
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.08
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H27Cl2N6O6PS/c1-12(2)34-20(32)13(3)29-37(38,36-14-7-5-4-6-8-14)33-9-15-17(31)22(23,24)21(35-15)30-11-28-16-18(25)26-10-27-19(16)30/h4-8,10-13,15,17,21,31H,9H2,1-3H3,(H,29,38)(H2,25,26,27)/t13?,15-,17-,21-,37?/m1/s1
• InChIKey: TYCRBLXVIPSEHO-NKFDDSTMSA-N
• XLogP: 3.09
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118125984) is propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

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

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

The InChIKey is TYCRBLXVIPSEHO-NKFDDSTMSA-N. The full InChI is InChI=1S/C22H27Cl2N6O6PS/c1-12(2)34-20(32)13(3)29-37(38,36-14-7-5-4-6-8-14)33-9-15-17(31)22(23,24)21(35-15)30-11-28-16-18(25)26-10-27-19(16)30/h4-8,10-13,15,17,21,31H,9H2,1-3H3,(H,29,38)(H2,25,26,27)/t13?,15-,17-,21-,37?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 605.44 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118125984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).