2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid

C21H25ClN5O6P — CID 158250380

About 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid

2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid (PubChem CID 158250380) has the molecular formula C21H25ClN5O6P and a molecular weight of 509.89 g/mol. Its IUPAC name is 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
• PubChem CID: 158250380
• Molecular Formula: C21H25ClN5O6P
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.12
• IUPAC Name: 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
• SMILES: CC1(C)OC2[C@@H](CCP(=O)(O)O)O[C@@H](n3cnc4c(NCc5ccccc5)nc(Cl)nc43)[C@H]2O1
• InChI: InChI=1S/C21H25ClN5O6P/c1-21(2)32-15-13(8-9-34(28,29)30)31-19(16(15)33-21)27-11-24-14-17(25-20(22)26-18(14)27)23-10-12-6-4-3-5-7-12/h3-7,11,13,15-16,19H,8-10H2,1-2H3,(H,23,25,26)(H2,28,29,30)/t13-,15?,16+,19-/m1/s1
• InChIKey: GGQGFXNMKWFHRT-OMOUFDEYSA-N
• XLogP: 3.08
• TPSA: 140.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid?

The IUPAC name of 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid (CID 158250380) is 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid?

The canonical SMILES for 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid is CC1(C)OC2[C@@H](CCP(=O)(O)O)O[C@@H](n3cnc4c(NCc5ccccc5)nc(Cl)nc43)[C@H]2O1.

What is the InChIKey of 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid?

The InChIKey is GGQGFXNMKWFHRT-OMOUFDEYSA-N. The full InChI is InChI=1S/C21H25ClN5O6P/c1-21(2)32-15-13(8-9-34(28,29)30)31-19(16(15)33-21)27-11-24-14-17(25-20(22)26-18(14)27)23-10-12-6-4-3-5-7-12/h3-7,11,13,15-16,19H,8-10H2,1-2H3,(H,23,25,26)(H2,28,29,30)/t13-,15?,16+,19-/m1/s1.

What are the key properties of 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid?

2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid has a molecular weight of 509.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid is sourced from PubChem (CID 158250380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).