[[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C25H30ClN5O9P2 — CID 163377810

About [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 163377810) has the molecular formula C25H30ClN5O9P2 and a molecular weight of 641.94 g/mol. Its IUPAC name is [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 163377810
• Molecular Formula: C25H30ClN5O9P2
• Molecular Weight: 641.94 g/mol
• Exact Mass: 641.12
• IUPAC Name: [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OCC1=C(O)C(O)[C@H](n2cnc3c(N4CC5(CCCCC5)C4c4ccccc4)nc(Cl)nc32)O1
• InChI: InChI=1S/C25H30ClN5O9P2/c26-24-28-21(30-12-25(9-5-2-6-10-25)20(30)15-7-3-1-4-8-15)17-22(29-24)31(13-27-17)23-19(33)18(32)16(40-23)11-39-42(37,38)14-41(34,35)36/h1,3-4,7-8,13,19-20,23,32-33H,2,5-6,9-12,14H2,(H,37,38)(H2,34,35,36)/t19?,20?,23-/m1/s1
• InChIKey: BQZGHKWAQHCUJE-YABDQXBESA-N
• XLogP: 3.99
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 163377810) is [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OCC1=C(O)C(O)[C@H](n2cnc3c(N4CC5(CCCCC5)C4c4ccccc4)nc(Cl)nc32)O1.

What is the InChIKey of [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BQZGHKWAQHCUJE-YABDQXBESA-N. The full InChI is InChI=1S/C25H30ClN5O9P2/c26-24-28-21(30-12-25(9-5-2-6-10-25)20(30)15-7-3-1-4-8-15)17-22(29-24)31(13-27-17)23-19(33)18(32)16(40-23)11-39-42(37,38)14-41(34,35)36/h1,3-4,7-8,13,19-20,23,32-33H,2,5-6,9-12,14H2,(H,37,38)(H2,34,35,36)/t19?,20?,23-/m1/s1.

What are the key properties of [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 641.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 163377810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).