methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C25H32N7O7P — CID 70914119

About methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 70914119) has the molecular formula C25H32N7O7P and a molecular weight of 573.55 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 70914119
• Molecular Formula: C25H32N7O7P
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NP(=O)(OC[C@@H]1C[C@@](C)(C#N)[C@H](n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C25H32N7O7P/c1-15(2)18(22(33)36-5)31-40(34,39-16-9-7-6-8-10-16)37-12-17-11-25(3,13-26)23(38-17)32-14-28-19-20(32)29-24(27)30-21(19)35-4/h6-10,14-15,17-18,23H,11-12H2,1-5H3,(H,31,34)(H2,27,29,30)/t17-,18-,23+,25-,40?/m0/s1
• InChIKey: KHZYFEVPVCFELJ-DATAICSXSA-N
• XLogP: 3.23
• TPSA: 185.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.23
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 methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 70914119) is methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is COC(=O)[C@@H](NP(=O)(OC[C@@H]1C[C@@](C)(C#N)[C@H](n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is KHZYFEVPVCFELJ-DATAICSXSA-N. The full InChI is InChI=1S/C25H32N7O7P/c1-15(2)18(22(33)36-5)31-40(34,39-16-9-7-6-8-10-16)37-12-17-11-25(3,13-26)23(38-17)32-14-28-19-20(32)29-24(27)30-21(19)35-4/h6-10,14-15,17-18,23H,11-12H2,1-5H3,(H,31,34)(H2,27,29,30)/t17-,18-,23+,25-,40?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 573.55 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 70914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).