ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C24H34N9O8P — CID 70914668

About ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 70914668) has the molecular formula C24H34N9O8P and a molecular weight of 607.57 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 70914668
• Molecular Formula: C24H34N9O8P
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.23
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](CN=[N+]=[N-])n1cnc2c(OCC)nc(N)nc21)[C@H](C)O)Oc1ccccc1
• InChI: InChI=1S/C24H34N9O8P/c1-5-37-22-20-21(29-24(25)30-22)33(14-27-20)19(12-28-32-26)40-18(16(4)34)13-39-42(36,31-15(3)23(35)38-6-2)41-17-10-8-7-9-11-17/h7-11,14-16,18-19,34H,5-6,12-13H2,1-4H3,(H,31,36)(H2,25,29,30)/t15-,16-,18+,19+,42?/m0/s1
• InChIKey: NPRLFEKXKSJOGE-OWXUIOHZSA-N
• XLogP: 3.13
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 70914668) is ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](CN=[N+]=[N-])n1cnc2c(OCC)nc(N)nc21)[C@H](C)O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NPRLFEKXKSJOGE-OWXUIOHZSA-N. The full InChI is InChI=1S/C24H34N9O8P/c1-5-37-22-20-21(29-24(25)30-22)33(14-27-20)19(12-28-32-26)40-18(16(4)34)13-39-42(36,31-15(3)23(35)38-6-2)41-17-10-8-7-9-11-17/h7-11,14-16,18-19,34H,5-6,12-13H2,1-4H3,(H,31,36)(H2,25,29,30)/t15-,16-,18+,19+,42?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 607.57 g/mol, XLogP of 3.13, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 70914668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).