diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane

C37H57N5O10 — CID 142470468

About diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane

diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane (PubChem CID 142470468) has the molecular formula C37H57N5O10 and a molecular weight of 731.89 g/mol. Its IUPAC name is diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane.

Molecular Properties

• Compound Name: diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane
• PubChem CID: 142470468
• Molecular Formula: C37H57N5O10
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.41
• IUPAC Name: diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane
• SMILES: CC.CC.CCOC(=O)C(OCC1OC(n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)ncnc32)C[C@@H]1OC(C)(C)OC)C(=O)OCC
• InChI: InChI=1S/C33H45N5O10.2C2H6/c1-9-43-29(39)26(30(40)44-10-2)45-18-23-22(47-33(6,7)42-8)16-24(46-23)38-20-36-25-27(34-19-35-28(25)38)37(31(41)48-32(3,4)5)17-21-14-12-11-13-15-21;2*1-2/h11-15,19-20,22-24,26H,9-10,16-18H2,1-8H3;2*1-2H3/t22-,23?,24?;;/m0../s1
• InChIKey: PBMSPCDFRYSFPE-XLGURKAOSA-N
• XLogP: 6.39
• TPSA: 162.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane?

The IUPAC name of diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane (CID 142470468) is diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane.

What is the SMILES notation for diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane?

The canonical SMILES for diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane is CC.CC.CCOC(=O)C(OCC1OC(n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)ncnc32)C[C@@H]1OC(C)(C)OC)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane?

The InChIKey is PBMSPCDFRYSFPE-XLGURKAOSA-N. The full InChI is InChI=1S/C33H45N5O10.2C2H6/c1-9-43-29(39)26(30(40)44-10-2)45-18-23-22(47-33(6,7)42-8)16-24(46-23)38-20-36-25-27(34-19-35-28(25)38)37(31(41)48-32(3,4)5)17-21-14-12-11-13-15-21;2*1-2/h11-15,19-20,22-24,26H,9-10,16-18H2,1-8H3;2*1-2H3/t22-,23?,24?;;/m0../s1.

What are the key properties of diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane?

diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane has a molecular weight of 731.89 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane is sourced from PubChem (CID 142470468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).