ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate

C29H40N7O10P — CID 148688139

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate (PubChem CID 148688139) has the molecular formula C29H40N7O10P and a molecular weight of 677.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate
• PubChem CID: 148688139
• Molecular Formula: C29H40N7O10P
• Molecular Weight: 677.65 g/mol
• Exact Mass: 677.26
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate
• SMILES: C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)OC(C(=O)OCC)c2ccccc2)O[C@H]1n1cnc2c(OCC)nc(N)nc21
• InChI: InChI=1S/C29H40N7O10P/c1-7-41-24-20-23(33-28(30)34-24)36(16-32-20)27-29(5,31-6)22(37)19(45-27)15-44-47(40,35-17(4)25(38)42-8-2)46-21(26(39)43-9-3)18-13-11-10-12-14-18/h10-14,16-17,19,21-22,27,37H,6-9,15H2,1-5H3,(H,35,40)(H2,30,33,34)/t17-,19+,21?,22+,27+,29+,47?/m0/s1
• InChIKey: NSXNIWDKUMYWAV-LICYNAJYSA-N
• XLogP: 2.51
• TPSA: 220.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.65
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate (CID 148688139) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate is C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)OC(C(=O)OCC)c2ccccc2)O[C@H]1n1cnc2c(OCC)nc(N)nc21.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate?

The InChIKey is NSXNIWDKUMYWAV-LICYNAJYSA-N. The full InChI is InChI=1S/C29H40N7O10P/c1-7-41-24-20-23(33-28(30)34-24)36(16-32-20)27-29(5,31-6)22(37)19(45-27)15-44-47(40,35-17(4)25(38)42-8-2)46-21(26(39)43-9-3)18-13-11-10-12-14-18/h10-14,16-17,19,21-22,27,37H,6-9,15H2,1-5H3,(H,35,40)(H2,30,33,34)/t17-,19+,21?,22+,27+,29+,47?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate has a molecular weight of 677.65 g/mol, XLogP of 2.51, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(2-ethoxy-2-oxo-1-phenylethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 148688139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).