ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C25H31ClN7O7P — CID 130280547

About ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 130280547) has the molecular formula C25H31ClN7O7P and a molecular weight of 607.99 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 130280547
• Molecular Formula: C25H31ClN7O7P
• Molecular Weight: 607.99 g/mol
• Exact Mass: 607.17
• IUPAC Name: ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@](C)(C#N)[C@H](n2cnc3c(OCC)nc(N)nc32)O1)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H31ClN7O7P/c1-5-36-21-19-20(30-24(28)31-21)33(14-29-19)23-25(4,13-27)11-18(39-23)12-38-41(35,32-15(3)22(34)37-6-2)40-17-9-7-16(26)8-10-17/h7-10,14-15,18,23H,5-6,11-12H2,1-4H3,(H,32,35)(H2,28,30,31)/t15-,18-,23+,25-,41?/m0/s1
• InChIKey: FOQYTAIXDRCVDH-MAJRFTBOSA-N
• XLogP: 4.02
• TPSA: 185.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.99
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 130280547) is ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@](C)(C#N)[C@H](n2cnc3c(OCC)nc(N)nc32)O1)Oc1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is FOQYTAIXDRCVDH-MAJRFTBOSA-N. The full InChI is InChI=1S/C25H31ClN7O7P/c1-5-36-21-19-20(30-24(28)31-21)33(14-29-19)23-25(4,13-27)11-18(39-23)12-38-41(35,32-15(3)22(34)37-6-2)40-17-9-7-16(26)8-10-17/h7-10,14-15,18,23H,5-6,11-12H2,1-4H3,(H,32,35)(H2,28,30,31)/t15-,18-,23+,25-,41?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 607.99 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).