N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide

C21H30N6O5 — CID 68933159

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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 68933159) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 68933159
• Molecular Formula: C21H30N6O5
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.23
• 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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C21H30N6O5/c1-21(2)31-15-13(9-28)30-19(16(15)32-21)27-11-22-14-17(23-10-26(3)4)24-20(25-18(14)27)29-12-7-5-6-8-12/h10-13,15-16,19,28H,5-9H2,1-4H3/t13-,15-,16-,19-/m1/s1
• InChIKey: FUTMVHNEDMEBMU-NVQRDWNXSA-N
• XLogP: 1.78
• TPSA: 116.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide (CID 68933159) 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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc(OC2CCCC2)nc2c1ncn2[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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is FUTMVHNEDMEBMU-NVQRDWNXSA-N. The full InChI is InChI=1S/C21H30N6O5/c1-21(2)31-15-13(9-28)30-19(16(15)32-21)27-11-22-14-17(23-10-26(3)4)24-20(25-18(14)27)29-12-7-5-6-8-12/h10-13,15-16,19,28H,5-9H2,1-4H3/t13-,15-,16-,19-/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]-2-cyclopentyloxypurin-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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 446.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68933159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).