ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C28H48N7O9P — CID 123588911

About ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 123588911) has the molecular formula C28H48N7O9P and a molecular weight of 657.71 g/mol. Its IUPAC name is ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 123588911
• Molecular Formula: C28H48N7O9P
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.33
• IUPAC Name: ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OC2(C)C(n3cnc4c3NC(N)=NC4)C2(O)C1O
• InChI: InChI=1S/C28H48N7O9P/c1-8-41-23(37)17(10-15(3)4)33-45(40,34-18(11-16(5)6)24(38)42-9-2)43-13-20-21(36)28(39)25(27(28,7)44-20)35-14-31-19-12-30-26(29)32-22(19)35/h14-18,20-21,25,36,39H,8-13H2,1-7H3,(H3,29,30,32)(H2,33,34,40)
• InChIKey: CAJDHAILMGLCBP-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 220.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	1.19
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 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 123588911) is ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OCC)OCC1OC2(C)C(n3cnc4c3NC(N)=NC4)C2(O)C1O.

What is the InChIKey of ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is CAJDHAILMGLCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N7O9P/c1-8-41-23(37)17(10-15(3)4)33-45(40,34-18(11-16(5)6)24(38)42-9-2)43-13-20-21(36)28(39)25(27(28,7)44-20)35-14-31-19-12-30-26(29)32-22(19)35/h14-18,20-21,25,36,39H,8-13H2,1-7H3,(H3,29,30,32)(H2,33,34,40).

What are the key properties of ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 657.71 g/mol, XLogP of 1.19, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 123588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).