ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H29ClN7O7P — CID 166015879

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015879) has the molecular formula C24H29ClN7O7P and a molecular weight of 593.97 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015879
• Molecular Formula: C24H29ClN7O7P
• Molecular Weight: 593.97 g/mol
• Exact Mass: 593.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C24H29ClN7O7P/c1-5-24(25)18(33)16(38-22(24)32-13-28-17-19(27-4)29-23(26)30-20(17)32)12-37-40(35,31-14(3)21(34)36-6-2)39-15-10-8-7-9-11-15/h1,7-11,13-14,16,18,22,33H,6,12H2,2-4H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40+/m0/s1
• InChIKey: WPULEDLOHIPDGF-UXWKOXIMSA-N
• XLogP: 2.06
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.97
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015879) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WPULEDLOHIPDGF-UXWKOXIMSA-N. The full InChI is InChI=1S/C24H29ClN7O7P/c1-5-24(25)18(33)16(38-22(24)32-13-28-17-19(27-4)29-23(26)30-20(17)32)12-37-40(35,31-14(3)21(34)36-6-2)39-15-10-8-7-9-11-15/h1,7-11,13-14,16,18,22,33H,6,12H2,2-4H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40+/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 593.97 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).