ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate

C34H36N6O7 — CID 101422542

IUPACethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate
SMILESCCOC(=O)C(CC/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)c1ccccc1
InChIInChI=1S/C34H36N6O7/c1-4-44-33(43)23(38-30(41)21-13-7-5-8-14-21)17-11-12-18-24-26-27(47-34(2,3)46-26)32(45-24)40-20-37-25-28(35-19-36-29(25)40)39-31(42)22-15-9-6-10-16-22/h5-10,12-16,18-20,23-24,26-27,32H,4,11,17H2,1-3H3,(H,38,41)(H,35,36,39,42)/b18-12+/t23?,24-,26-,27-,32-/m1/s1
InChIKeyTUFIAHPLDUQJTR-VCKIKEQASA-N
MW640.70 g/mol
LogP4.19
Rot. Bonds11

About ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate

ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate (PubChem CID 101422542) has the molecular formula C34H36N6O7 and a molecular weight of 640.70 g/mol. Its IUPAC name is ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate
PubChem CID101422542
Molecular FormulaC34H36N6O7
Molecular Weight640.70 g/mol
Exact Mass640.26
IUPAC Nameethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate
SMILESCCOC(=O)C(CC/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)c1ccccc1
InChIInChI=1S/C34H36N6O7/c1-4-44-33(43)23(38-30(41)21-13-7-5-8-14-21)17-11-12-18-24-26-27(47-34(2,3)46-26)32(45-24)40-20-37-25-28(35-19-36-29(25)40)39-31(42)22-15-9-6-10-16-22/h5-10,12-16,18-20,23-24,26-27,32H,4,11,17H2,1-3H3,(H,38,41)(H,35,36,39,42)/b18-12+/t23?,24-,26-,27-,32-/m1/s1
InChIKeyTUFIAHPLDUQJTR-VCKIKEQASA-N
XLogP4.19
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate with MolForge

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Related Compounds

N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465
N-[9-[(3aR,4R,6R,6aR)-6-[5-hydroxy-3-[4-hydroxybutyl-(4-methylphenyl)sulfonylamino]pentyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 11765361
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57043501
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827
N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide
CID 86641128
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate?
The IUPAC name of ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate (CID 101422542) is ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate?
The canonical SMILES for ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate is CCOC(=O)C(CC/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate?
The InChIKey is TUFIAHPLDUQJTR-VCKIKEQASA-N. The full InChI is InChI=1S/C34H36N6O7/c1-4-44-33(43)23(38-30(41)21-13-7-5-8-14-21)17-11-12-18-24-26-27(47-34(2,3)46-26)32(45-24)40-20-37-25-28(35-19-36-29(25)40)39-31(42)22-15-9-6-10-16-22/h5-10,12-16,18-20,23-24,26-27,32H,4,11,17H2,1-3H3,(H,38,41)(H,35,36,39,42)/b18-12+/t23?,24-,26-,27-,32-/m1/s1.
What are the key properties of ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate?
ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate has a molecular weight of 640.70 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate is sourced from PubChem (CID 101422542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).