[(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C14H19N5O5 — CID 134500846

About [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 134500846) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 134500846
• Molecular Formula: C14H19N5O5
• Molecular Weight: 337.34 g/mol
• Exact Mass: 337.14
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: COc1nn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C14H19N5O5/c1-14(2)23-8-6(4-20)22-13(9(8)24-14)19-11-7(12(18-19)21-3)10(15)16-5-17-11/h5-6,8-9,13,20H,4H2,1-3H3,(H2,15,16,17)/t6-,8-,9-,13-/m1/s1
• InChIKey: KHOLYVXZMHVTOZ-HTVVRFAVSA-N
• XLogP: -0.17
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.34
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 134500846) is [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is COc1nn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is KHOLYVXZMHVTOZ-HTVVRFAVSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-14(2)23-8-6(4-20)22-13(9(8)24-14)19-11-7(12(18-19)21-3)10(15)16-5-17-11/h5-6,8-9,13,20H,4H2,1-3H3,(H2,15,16,17)/t6-,8-,9-,13-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

[(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 337.34 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 134500846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).