ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C31H53N8O10P — CID 58455387

About ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 58455387) has the molecular formula C31H53N8O10P and a molecular weight of 728.78 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 58455387
• Molecular Formula: C31H53N8O10P
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.36
• IUPAC Name: ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(N4CCOCC4)nc(N)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C31H53N8O10P/c1-8-46-27(41)20(14-18(3)4)36-50(44,37-21(15-19(5)6)28(42)47-9-2)48-16-22-24(40)31(7,43)29(49-22)39-17-33-23-25(34-30(32)35-26(23)39)38-10-12-45-13-11-38/h17-22,24,29,40,43H,8-16H2,1-7H3,(H2,32,34,35)(H2,36,37,44)/t20-,21-,22+,24?,29+,31-/m0/s1
• InChIKey: SMYNPWLMKIDSPD-XTPIFHOGSA-N
• XLogP: 1.51
• TPSA: 234.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 58455387) is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(N4CCOCC4)nc(N)nc32)[C@@](C)(O)C1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is SMYNPWLMKIDSPD-XTPIFHOGSA-N. The full InChI is InChI=1S/C31H53N8O10P/c1-8-46-27(41)20(14-18(3)4)36-50(44,37-21(15-19(5)6)28(42)47-9-2)48-16-22-24(40)31(7,43)29(49-22)39-17-33-23-25(34-30(32)35-26(23)39)38-10-12-45-13-11-38/h17-22,24,29,40,43H,8-16H2,1-7H3,(H2,32,34,35)(H2,36,37,44)/t20-,21-,22+,24?,29+,31-/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 728.78 g/mol, XLogP of 1.51, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 58455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).