[(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

C19H27ClN5O8P — CID 175853832

About [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

[(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (PubChem CID 175853832) has the molecular formula C19H27ClN5O8P and a molecular weight of 519.88 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
• PubChem CID: 175853832
• Molecular Formula: C19H27ClN5O8P
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.13
• IUPAC Name: [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
• SMILES: COCC1CCN(c2nc(Cl)nc3c2ncn3[C@H]2C(=O)[C@H](COCP(=O)(O)O)[C@H](O)[C@@H]2O)CC1
• InChI: InChI=1S/C19H27ClN5O8P/c1-32-6-10-2-4-24(5-3-10)17-12-18(23-19(20)22-17)25(8-21-12)13-14(26)11(15(27)16(13)28)7-33-9-34(29,30)31/h8,10-11,13,15-16,27-28H,2-7,9H2,1H3,(H2,29,30,31)/t11-,13-,15-,16+/m0/s1
• InChIKey: WTAZGCMVJNJQSP-DLKVLKDVSA-N
• XLogP: -0.04
• TPSA: 180.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	-0.04
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 [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The IUPAC name of [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (CID 175853832) is [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.

What is the SMILES notation for [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The canonical SMILES for [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is COCC1CCN(c2nc(Cl)nc3c2ncn3[C@H]2C(=O)[C@H](COCP(=O)(O)O)[C@H](O)[C@@H]2O)CC1.

What is the InChIKey of [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The InChIKey is WTAZGCMVJNJQSP-DLKVLKDVSA-N. The full InChI is InChI=1S/C19H27ClN5O8P/c1-32-6-10-2-4-24(5-3-10)17-12-18(23-19(20)22-17)25(8-21-12)13-14(26)11(15(27)16(13)28)7-33-9-34(29,30)31/h8,10-11,13,15-16,27-28H,2-7,9H2,1H3,(H2,29,30,31)/t11-,13-,15-,16+/m0/s1.

What are the key properties of [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

[(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid has a molecular weight of 519.88 g/mol, XLogP of -0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is sourced from PubChem (CID 175853832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).