[[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H24ClN5O10P2 — CID 167091976

About [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167091976) has the molecular formula C22H24ClN5O10P2 and a molecular weight of 615.86 g/mol. Its IUPAC name is [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167091976
• Molecular Formula: C22H24ClN5O10P2
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.07
• IUPAC Name: [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=C1c2ccccc2CC12CN(c1nc(Cl)nc3c1ncn3C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O)C2
• InChI: InChI=1S/C22H24ClN5O10P2/c23-21-25-18(27-7-22(8-27)5-11-3-1-2-4-12(11)17(22)31)14-19(26-21)28(9-24-14)20-16(30)15(29)13(38-20)6-37-40(35,36)10-39(32,33)34/h1-4,9,13,15-16,20,29-30H,5-8,10H2,(H,35,36)(H2,32,33,34)
• InChIKey: GZRNDBLHRKAANA-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 217.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	0.68
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 [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167091976) is [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C1c2ccccc2CC12CN(c1nc(Cl)nc3c1ncn3C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O)C2.

What is the InChIKey of [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is GZRNDBLHRKAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O10P2/c23-21-25-18(27-7-22(8-27)5-11-3-1-2-4-12(11)17(22)31)14-19(26-21)28(9-24-14)20-16(30)15(29)13(38-20)6-37-40(35,36)10-39(32,33)34/h1-4,9,13,15-16,20,29-30H,5-8,10H2,(H,35,36)(H2,32,33,34).

What are the key properties of [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 615.86 g/mol, XLogP of 0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-6-(3-oxospiro[1H-indene-2,3'-azetidine]-1'-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167091976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).