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

C29H51N8O9P — CID 173476396

About ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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 173476396) has the molecular formula C29H51N8O9P and a molecular weight of 686.75 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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: 173476396
• Molecular Formula: C29H51N8O9P
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.35
• IUPAC Name: ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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]1OC(n2cnc3c(N(C)C)nc(N)nc32)C(C)(O)C1O
• InChI: InChI=1S/C29H51N8O9P/c1-10-43-25(39)18(12-16(3)4)34-47(42,35-19(13-17(5)6)26(40)44-11-2)45-14-20-22(38)29(7,41)27(46-20)37-15-31-21-23(36(8)9)32-28(30)33-24(21)37/h15-20,22,27,38,41H,10-14H2,1-9H3,(H2,30,32,33)(H2,34,35,42)/t18-,19-,20+,22?,27?,29?/m0/s1
• InChIKey: MXHFHMMLGARBDI-AFTJJDBOSA-N
• XLogP: 1.74
• TPSA: 225.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	1.74
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)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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 173476396) is ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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]1OC(n2cnc3c(N(C)C)nc(N)nc32)C(C)(O)C1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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 MXHFHMMLGARBDI-AFTJJDBOSA-N. The full InChI is InChI=1S/C29H51N8O9P/c1-10-43-25(39)18(12-16(3)4)34-47(42,35-19(13-17(5)6)26(40)44-11-2)45-14-20-22(38)29(7,41)27(46-20)37-15-31-21-23(36(8)9)32-28(30)33-24(21)37/h15-20,22,27,38,41H,10-14H2,1-9H3,(H2,30,32,33)(H2,34,35,42)/t18-,19-,20+,22?,27?,29?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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)-5-[2-amino-6-(dimethylamino)purin-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 686.75 g/mol, XLogP of 1.74, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-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 173476396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).