tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate

C27H34FN7O5 — CID 59533931

About tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate

tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate (PubChem CID 59533931) has the molecular formula C27H34FN7O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate
• PubChem CID: 59533931
• Molecular Formula: C27H34FN7O5
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate
• SMILES: CN(C/C=C\CNC(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C27H34FN7O5/c1-27(2,3)40-26(38)29-12-8-9-13-34(4)14-18-21(36)19(28)25(39-18)35-16-32-20-22(30-15-31-23(20)35)33-24(37)17-10-6-5-7-11-17/h5-11,15-16,18-19,21,25,36H,12-14H2,1-4H3,(H,29,38)(H,30,31,33,37)/b9-8-/t18-,19+,21-,25-/m1/s1
• InChIKey: DXFNBFWBNBPDJJ-HDMVUIBJSA-N
• XLogP: 2.69
• TPSA: 143.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate (CID 59533931) is tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate is CN(C/C=C\CNC(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate?

The InChIKey is DXFNBFWBNBPDJJ-HDMVUIBJSA-N. The full InChI is InChI=1S/C27H34FN7O5/c1-27(2,3)40-26(38)29-12-8-9-13-34(4)14-18-21(36)19(28)25(39-18)35-16-32-20-22(30-15-31-23(20)35)33-24(37)17-10-6-5-7-11-17/h5-11,15-16,18-19,21,25,36H,12-14H2,1-4H3,(H,29,38)(H,30,31,33,37)/b9-8-/t18-,19+,21-,25-/m1/s1.

What are the key properties of tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate?

tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate has a molecular weight of 555.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 59533931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).