2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol

C16H23N5O5 — CID 134500729

About 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol

2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol (PubChem CID 134500729) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol
• PubChem CID: 134500729
• Molecular Formula: C16H23N5O5
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.17
• IUPAC Name: 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1nc(C(C)(C)O)c2c(N)ncnc21
• InChI: InChI=1S/C16H23N5O5/c1-15(2,23)11-8-12(17)18-6-19-13(8)21(20-11)14-10-9(7(5-22)24-14)25-16(3,4)26-10/h6-7,9-10,14,22-23H,5H2,1-4H3,(H2,17,18,19)/t7-,9-,10-,14-/m1/s1
• InChIKey: VAFSVQVIKOCTQP-AKAIJSEGSA-N
• XLogP: 0.05
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol (CID 134500729) is 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1nc(C(C)(C)O)c2c(N)ncnc21.

What is the InChIKey of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol?

The InChIKey is VAFSVQVIKOCTQP-AKAIJSEGSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-15(2,23)11-8-12(17)18-6-19-13(8)21(20-11)14-10-9(7(5-22)24-14)25-16(3,4)26-10/h6-7,9-10,14,22-23H,5H2,1-4H3,(H2,17,18,19)/t7-,9-,10-,14-/m1/s1.

What are the key properties of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol?

2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol has a molecular weight of 365.39 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol is sourced from PubChem (CID 134500729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).