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

C29H50N7O10P — CID 70800367

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

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 70800367) has the molecular formula C29H50N7O10P and a molecular weight of 687.73 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 70800367
• Molecular Formula: C29H50N7O10P
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.34
• IUPAC Name: ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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(OCC)nc(N)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C29H50N7O10P/c1-9-42-24-21-23(32-28(30)33-24)36(15-31-21)27-29(8,40)22(37)20(46-27)14-45-47(41,34-18(12-16(4)5)25(38)43-10-2)35-19(13-17(6)7)26(39)44-11-3/h15-20,22,27,37,40H,9-14H2,1-8H3,(H2,30,32,33)(H2,34,35,41)/t18-,19+,20-,22?,27-,29+,47?/m1/s1
• InChIKey: AKNAHOMBOSSNOF-RDZSHXAASA-N
• XLogP: 2.08
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 70800367) is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-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(OCC)nc(N)nc32)[C@@](C)(O)C1O.

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

The InChIKey is AKNAHOMBOSSNOF-RDZSHXAASA-N. The full InChI is InChI=1S/C29H50N7O10P/c1-9-42-24-21-23(32-28(30)33-24)36(15-31-21)27-29(8,40)22(37)20(46-27)14-45-47(41,34-18(12-16(4)5)25(38)43-10-2)35-19(13-17(6)7)26(39)44-11-3/h15-20,22,27,37,40H,9-14H2,1-8H3,(H2,30,32,33)(H2,34,35,41)/t18-,19+,20-,22?,27-,29+,47?/m1/s1.

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

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 687.73 g/mol, XLogP of 2.08, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 70800367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).