methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

C22H28ClN6O5P — CID 143327919

About methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (PubChem CID 143327919) has the molecular formula C22H28ClN6O5P and a molecular weight of 522.93 g/mol. Its IUPAC name is methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
• PubChem CID: 143327919
• Molecular Formula: C22H28ClN6O5P
• Molecular Weight: 522.93 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)NP(OCC1C[C@H](C)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C22H28ClN6O5P/c1-13-9-16(33-20(13)29-12-27-17-18(24)25-11-26-19(17)29)10-32-35(28-22(2,3)21(30)31-4)34-15-7-5-14(23)6-8-15/h5-8,11-13,16,20,28H,9-10H2,1-4H3,(H2,24,25,26)/t13-,16?,20+,35?/m0/s1
• InChIKey: BERSAIUMRZOIBB-LFIJUGNPSA-N
• XLogP: 3.85
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The IUPAC name of methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (CID 143327919) is methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The canonical SMILES for methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(OCC1C[C@H](C)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The InChIKey is BERSAIUMRZOIBB-LFIJUGNPSA-N. The full InChI is InChI=1S/C22H28ClN6O5P/c1-13-9-16(33-20(13)29-12-27-17-18(24)25-11-26-19(17)29)10-32-35(28-22(2,3)21(30)31-4)34-15-7-5-14(23)6-8-15/h5-8,11-13,16,20,28H,9-10H2,1-4H3,(H2,24,25,26)/t13-,16?,20+,35?/m0/s1.

What are the key properties of methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate has a molecular weight of 522.93 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).