ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C31H49N8O10P — CID 90213213

About ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 90213213) has the molecular formula C31H49N8O10P and a molecular weight of 724.75 g/mol. Its IUPAC name is ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 90213213
• Molecular Formula: C31H49N8O10P
• Molecular Weight: 724.75 g/mol
• Exact Mass: 724.33
• IUPAC Name: ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-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)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@]2(C)OC(=O)OC12
• InChI: InChI=1S/C31H49N8O10P/c1-8-44-26(40)19(12-16(3)4)37-50(43,38-20(13-17(5)6)27(41)45-9-2)46-14-21-23-31(7,49-30(42)48-23)28(47-21)39-15-33-22-24(34-18-10-11-18)35-29(32)36-25(22)39/h15-21,23,28H,8-14H2,1-7H3,(H2,37,38,43)(H3,32,34,35,36)/t19?,20?,21-,23?,28-,31+,50?/m1/s1
• InChIKey: QLGNKJLJTWDIDP-BERDWMILSA-N
• XLogP: 3.43
• TPSA: 229.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 90213213) is ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-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)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@]2(C)OC(=O)OC12.

What is the InChIKey of ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is QLGNKJLJTWDIDP-BERDWMILSA-N. The full InChI is InChI=1S/C31H49N8O10P/c1-8-44-26(40)19(12-16(3)4)37-50(43,38-20(13-17(5)6)27(41)45-9-2)46-14-21-23-31(7,49-30(42)48-23)28(47-21)39-15-33-22-24(34-18-10-11-18)35-29(32)36-25(22)39/h15-21,23,28H,8-14H2,1-7H3,(H2,37,38,43)(H3,32,34,35,36)/t19?,20?,21-,23?,28-,31+,50?/m1/s1.

What are the key properties of ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 724.75 g/mol, XLogP of 3.43, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(3aS,4R,6R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 90213213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).