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]-N,N-dimethylmethanimidamide

C16H22N6O4 — CID 15477022

About 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]-N,N-dimethylmethanimidamide

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]-N,N-dimethylmethanimidamide (PubChem CID 15477022) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 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]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: 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]-N,N-dimethylmethanimidamide
• PubChem CID: 15477022
• Molecular Formula: C16H22N6O4
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.17
• IUPAC Name: 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]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C16H22N6O4/c1-16(2)25-11-9(5-23)24-15(12(11)26-16)22-8-19-10-13(20-7-21(3)4)17-6-18-14(10)22/h6-9,11-12,15,23H,5H2,1-4H3/b20-7+/t9-,11-,12-,15-/m1/s1
• InChIKey: WXMRQGIDRNDXOW-HMGMAGHQSA-N
• XLogP: 0.46
• TPSA: 107.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-N,N-dimethylmethanimidamide?

The IUPAC name of 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]-N,N-dimethylmethanimidamide (CID 15477022) is 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]-N,N-dimethylmethanimidamide.

What is the SMILES notation for 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]-N,N-dimethylmethanimidamide?

The canonical SMILES for 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]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 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]-N,N-dimethylmethanimidamide?

The InChIKey is WXMRQGIDRNDXOW-HMGMAGHQSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-16(2)25-11-9(5-23)24-15(12(11)26-16)22-8-19-10-13(20-7-21(3)4)17-6-18-14(10)22/h6-9,11-12,15,23H,5H2,1-4H3/b20-7+/t9-,11-,12-,15-/m1/s1.

What are the key properties of 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]-N,N-dimethylmethanimidamide?

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]-N,N-dimethylmethanimidamide has a molecular weight of 362.39 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 15477022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).