[[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H25ClN6O9P2 — CID 153461316

About [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153461316) has the molecular formula C17H25ClN6O9P2 and a molecular weight of 554.82 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153461316
• Molecular Formula: C17H25ClN6O9P2
• Molecular Weight: 554.82 g/mol
• Exact Mass: 554.08
• IUPAC Name: [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CN1CC2(C1)CN(c1nc(Cl)nc3c1ncn3[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)C2
• InChI: InChI=1S/C17H25ClN6O9P2/c1-22-3-17(4-22)5-23(6-17)13-10-14(21-16(18)20-13)24(7-19-10)15-12(26)11(25)9(33-15)2-32-35(30,31)8-34(27,28)29/h7,9,11-12,15,25-26H,2-6,8H2,1H3,(H,30,31)(H2,27,28,29)/t9-,11+,12?,15-/m1/s1
• InChIKey: PDFIQPWVVRULHJ-WABSSEDKSA-N
• XLogP: -0.81
• TPSA: 203.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.82
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153461316) is [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN1CC2(C1)CN(c1nc(Cl)nc3c1ncn3[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)C2.

What is the InChIKey of [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is PDFIQPWVVRULHJ-WABSSEDKSA-N. The full InChI is InChI=1S/C17H25ClN6O9P2/c1-22-3-17(4-22)5-23(6-17)13-10-14(21-16(18)20-13)24(7-19-10)15-12(26)11(25)9(33-15)2-32-35(30,31)8-34(27,28)29/h7,9,11-12,15,25-26H,2-6,8H2,1H3,(H,30,31)(H2,27,28,29)/t9-,11+,12?,15-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 554.82 g/mol, XLogP of -0.81, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153461316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).