tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate

C23H33ClN6O5 — CID 159569390

About tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate

tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate (PubChem CID 159569390) has the molecular formula C23H33ClN6O5 and a molecular weight of 509.01 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate
• PubChem CID: 159569390
• Molecular Formula: C23H33ClN6O5
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.22
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate
• SMILES: C=CCO[C@@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H](CC)O[C@H]1n1cnc2c(Cl)nc(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C23H33ClN6O5/c1-8-10-33-16-14(26-22(32)35-23(5,6)7)13(9-2)34-20(16)30-11-25-15-17(24)27-21(28-18(15)30)29-19(31)12(3)4/h8,11-14,16,20H,1,9-10H2,2-7H3,(H,26,32)(H,27,28,29,31)/t13-,14-,16-,20-/m1/s1
• InChIKey: AGXJURYZHGZPRZ-NOAAKOMESA-N
• XLogP: 3.85
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate (CID 159569390) is tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate is C=CCO[C@@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H](CC)O[C@H]1n1cnc2c(Cl)nc(NC(=O)C(C)C)nc21.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate?

The InChIKey is AGXJURYZHGZPRZ-NOAAKOMESA-N. The full InChI is InChI=1S/C23H33ClN6O5/c1-8-10-33-16-14(26-22(32)35-23(5,6)7)13(9-2)34-20(16)30-11-25-15-17(24)27-21(28-18(15)30)29-19(31)12(3)4/h8,11-14,16,20H,1,9-10H2,2-7H3,(H,26,32)(H,27,28,29,31)/t13-,14-,16-,20-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate?

tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate has a molecular weight of 509.01 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate is sourced from PubChem (CID 159569390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).