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

C29H49N8O10P — CID 173476382

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

ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate (PubChem CID 173476382) has the molecular formula C29H49N8O10P and a molecular weight of 700.73 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
• PubChem CID: 173476382
• Molecular Formula: C29H49N8O10P
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.33
• IUPAC Name: ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](NP(=O)(N[C@H](C(=O)OCC)C(C)C)OC[C@H]1OC(n2cnc3c(N4CCOCC4)nc(N)nc32)C(C)(O)C1O)C(C)C
• InChI: InChI=1S/C29H49N8O10P/c1-8-44-25(39)19(16(3)4)34-48(42,35-20(17(5)6)26(40)45-9-2)46-14-18-22(38)29(7,41)27(47-18)37-15-31-21-23(32-28(30)33-24(21)37)36-10-12-43-13-11-36/h15-20,22,27,38,41H,8-14H2,1-7H3,(H2,30,32,33)(H2,34,35,42)/t18-,19+,20+,22?,27?,29?/m1/s1
• InChIKey: ULNWNAWSWPIWBK-DTMWKYHPSA-N
• XLogP: 0.73
• TPSA: 234.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	0.73
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)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate (CID 173476382) is ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate.

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

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

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

The InChIKey is ULNWNAWSWPIWBK-DTMWKYHPSA-N. The full InChI is InChI=1S/C29H49N8O10P/c1-8-44-25(39)19(16(3)4)34-48(42,35-20(17(5)6)26(40)45-9-2)46-14-18-22(38)29(7,41)27(47-18)37-15-31-21-23(32-28(30)33-24(21)37)36-10-12-43-13-11-36/h15-20,22,27,38,41H,8-14H2,1-7H3,(H2,30,32,33)(H2,34,35,42)/t18-,19+,20+,22?,27?,29?/m1/s1.

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

ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate has a molecular weight of 700.73 g/mol, XLogP of 0.73, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 173476382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).