[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid

C17H21N6O7P — CID 146472915

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472915) has the molecular formula C17H21N6O7P and a molecular weight of 452.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 146472915
• Molecular Formula: C17H21N6O7P
• Molecular Weight: 452.36 g/mol
• Exact Mass: 452.12
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CN(c1ccccn1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H21N6O7P/c1-22(11-4-2-3-5-18-11)15-12-16(20-7-19-15)23(8-21-12)17-14(25)13(24)10(30-17)6-29-9-31(26,27)28/h2-5,7-8,10,13-14,17,24-25H,6,9H2,1H3,(H2,26,27,28)/t10-,13-,14-,17-/m1/s1
• InChIKey: JSCRLZOTMVPRJZ-IWCJZZDYSA-N
• XLogP: -0.24
• TPSA: 176.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
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,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid (CID 146472915) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid is CN(c1ccccn1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is JSCRLZOTMVPRJZ-IWCJZZDYSA-N. The full InChI is InChI=1S/C17H21N6O7P/c1-22(11-4-2-3-5-18-11)15-12-16(20-7-19-15)23(8-21-12)17-14(25)13(24)10(30-17)6-29-9-31(26,27)28/h2-5,7-8,10,13-14,17,24-25H,6,9H2,1H3,(H2,26,27,28)/t10-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 452.36 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).