dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate

C41H44N6O9 — CID 23254999

About dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate

dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate (PubChem CID 23254999) has the molecular formula C41H44N6O9 and a molecular weight of 764.84 g/mol. Its IUPAC name is dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate
• PubChem CID: 23254999
• Molecular Formula: C41H44N6O9
• Molecular Weight: 764.84 g/mol
• Exact Mass: 764.32
• IUPAC Name: dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CC(CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C41H44N6O9/c1-41(2)55-33-31(54-37(34(33)56-41)47-25-45-32-35(42)43-24-44-36(32)47)20-29(46-40(50)53-23-28-16-10-5-11-17-28)18-19-30(38(48)51-21-26-12-6-3-7-13-26)39(49)52-22-27-14-8-4-9-15-27/h3-17,24-25,29-31,33-34,37H,18-23H2,1-2H3,(H,46,50)(H2,42,43,44)/t29?,31-,33-,34-,37-/m1/s1
• InChIKey: RRESTCVASWVZSA-GTNCURKHSA-N
• XLogP: 5.39
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate?

The IUPAC name of dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate (CID 23254999) is dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate.

What is the SMILES notation for dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate?

The canonical SMILES for dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CC(CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate?

The InChIKey is RRESTCVASWVZSA-GTNCURKHSA-N. The full InChI is InChI=1S/C41H44N6O9/c1-41(2)55-33-31(54-37(34(33)56-41)47-25-45-32-35(42)43-24-44-36(32)47)20-29(46-40(50)53-23-28-16-10-5-11-17-28)18-19-30(38(48)51-21-26-12-6-3-7-13-26)39(49)52-22-27-14-8-4-9-15-27/h3-17,24-25,29-31,33-34,37H,18-23H2,1-2H3,(H,46,50)(H2,42,43,44)/t29?,31-,33-,34-,37-/m1/s1.

What are the key properties of dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate?

dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate has a molecular weight of 764.84 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate is sourced from PubChem (CID 23254999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).