[3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid

C28H35ClN5O7P — CID 146425712

About [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid

[3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid (PubChem CID 146425712) has the molecular formula C28H35ClN5O7P and a molecular weight of 620.04 g/mol. Its IUPAC name is [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid
• PubChem CID: 146425712
• Molecular Formula: C28H35ClN5O7P
• Molecular Weight: 620.04 g/mol
• Exact Mass: 619.20
• IUPAC Name: [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc(CP(=O)(O)O)c1)O[C@H]2n1ncc2c(N3CC4(CCCCC4)C3)nc(Cl)nc21
• InChI: InChI=1S/C28H35ClN5O7P/c1-27(2)40-21-20(13-38-18-8-6-7-17(11-18)14-42(35,36)37)39-25(22(21)41-27)34-24-19(12-30-34)23(31-26(29)32-24)33-15-28(16-33)9-4-3-5-10-28/h6-8,11-12,20-22,25H,3-5,9-10,13-16H2,1-2H3,(H2,35,36,37)/t20-,21-,22-,25-/m1/s1
• InChIKey: BAZUXTWLIVZSDZ-NMOFPLQQSA-N
• XLogP: 4.42
• TPSA: 141.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid?

The IUPAC name of [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid (CID 146425712) is [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid.

What is the SMILES notation for [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid?

The canonical SMILES for [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc(CP(=O)(O)O)c1)O[C@H]2n1ncc2c(N3CC4(CCCCC4)C3)nc(Cl)nc21.

What is the InChIKey of [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid?

The InChIKey is BAZUXTWLIVZSDZ-NMOFPLQQSA-N. The full InChI is InChI=1S/C28H35ClN5O7P/c1-27(2)40-21-20(13-38-18-8-6-7-17(11-18)14-42(35,36)37)39-25(22(21)41-27)34-24-19(12-30-34)23(31-26(29)32-24)33-15-28(16-33)9-4-3-5-10-28/h6-8,11-12,20-22,25H,3-5,9-10,13-16H2,1-2H3,(H2,35,36,37)/t20-,21-,22-,25-/m1/s1.

What are the key properties of [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid?

[3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid has a molecular weight of 620.04 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 146425712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).