ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C28H46N7O10P — CID 136624726

About ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 136624726) has the molecular formula C28H46N7O10P and a molecular weight of 671.69 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 136624726
• Molecular Formula: C28H46N7O10P
• Molecular Weight: 671.69 g/mol
• Exact Mass: 671.30
• IUPAC Name: ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-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]2C(n3cnc4c(=O)[nH]c(N)nc43)CC2(O)C1O
• InChI: InChI=1S/C28H46N7O10P/c1-7-42-25(38)16(9-14(3)4)33-46(41,34-17(10-15(5)6)26(39)43-8-2)44-12-19-21(36)28(40)11-18(22(28)45-19)35-13-30-20-23(35)31-27(29)32-24(20)37/h13-19,21-22,36,40H,7-12H2,1-6H3,(H2,33,34,41)(H3,29,31,32,37)/t16-,17-,18?,19+,21?,22-,28?/m0/s1
• InChIKey: SHTWIELVIIUESV-ZTARDLMBSA-N
• XLogP: 0.77
• TPSA: 242.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.69
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 136624726) is ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-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-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-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]2C(n3cnc4c(=O)[nH]c(N)nc43)CC2(O)C1O.

What is the InChIKey of ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is SHTWIELVIIUESV-ZTARDLMBSA-N. The full InChI is InChI=1S/C28H46N7O10P/c1-7-42-25(38)16(9-14(3)4)33-46(41,34-17(10-15(5)6)26(39)43-8-2)44-12-19-21(36)28(40)11-18(22(28)45-19)35-13-30-20-23(35)31-27(29)32-24(20)37/h13-19,21-22,36,40H,7-12H2,1-6H3,(H2,33,34,41)(H3,29,31,32,37)/t16-,17-,18?,19+,21?,22-,28?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 671.69 g/mol, XLogP of 0.77, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 136624726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).