[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

C21H24N6O8P- — CID 59834250

About [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (PubChem CID 59834250) has the molecular formula C21H24N6O8P- and a molecular weight of 519.43 g/mol. Its IUPAC name is [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• PubChem CID: 59834250
• Molecular Formula: C21H24N6O8P-
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.14
• IUPAC Name: [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• SMILES: CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)C2OC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C21H25N6O8P/c1-2-8-22-21(28)26-17-14-18(24-10-23-17)27(11-25-14)19-16-15(13(33-19)9-32-36(29,30)31)34-20(35-16)12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19-20H,2,8-9H2,1H3,(H2,29,30,31)(H2,22,23,24,26,28)/p-1/t13-,15?,16+,19-,20?/m1/s1
• InChIKey: LEODZRABHOUNEP-MQVXJBGWSA-M
• XLogP: 1.22
• TPSA: 182.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
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 [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The IUPAC name of [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (CID 59834250) is [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The canonical SMILES for [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)C2OC(c3ccccc3)O[C@@H]21.

What is the InChIKey of [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The InChIKey is LEODZRABHOUNEP-MQVXJBGWSA-M. The full InChI is InChI=1S/C21H25N6O8P/c1-2-8-22-21(28)26-17-14-18(24-10-23-17)27(11-25-14)19-16-15(13(33-19)9-32-36(29,30)31)34-20(35-16)12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19-20H,2,8-9H2,1H3,(H2,29,30,31)(H2,22,23,24,26,28)/p-1/t13-,15?,16+,19-,20?/m1/s1.

What are the key properties of [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate has a molecular weight of 519.43 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is sourced from PubChem (CID 59834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).