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

C63H72N18O24P3-3 — CID 158742738

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

[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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 158742738) has the molecular formula C63H72N18O24P3-3 and a molecular weight of 1558.29 g/mol. Its IUPAC name is [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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.

Molecular Properties

• Compound Name: [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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: 158742738
• Molecular Formula: C63H72N18O24P3-3
• Molecular Weight: 1558.29 g/mol
• Exact Mass: 1557.42
• IUPAC Name: [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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
• SMILES: CCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)C2OC(c3ccccc3)O[C@@H]21.CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)C2OC(c3ccccc3)O[C@@H]21.CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)C2OC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C22H27N6O8P.C21H25N6O8P.C20H23N6O8P/c1-2-3-9-23-22(29)27-18-15-19(25-11-24-18)28(12-26-15)20-17-16(14(34-20)10-33-37(30,31)32)35-21(36-17)13-7-5-4-6-8-13;1-2-8-22-21(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;1-2-21-20(27)25-16-13-17(23-9-22-16)26(10-24-13)18-15-14(12(32-18)8-31-35(28,29)30)33-19(34-15)11-6-4-3-5-7-11/h4-8,11-12,14,16-17,20-21H,2-3,9-10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);3-7,10-11,13,15-16,19-20H,2,8-9H2,1H3,(H2,29,30,31)(H2,22,23,24,26,28);3-7,9-10,12,14-15,18-19H,2,8H2,1H3,(H2,28,29,30)(H2,21,22,23,25,27)/p-3/t14-,16?,17+,20-,21?;13-,15?,16+,19-,20?;12-,14?,15+,18-,19?/m111/s1
• InChIKey: IMMRAFMFXNDCSJ-QIKGPLGUSA-K
• XLogP: 3.65
• TPSA: 546.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.29
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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 (CID 158742738) is [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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.

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

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

The InChIKey is IMMRAFMFXNDCSJ-QIKGPLGUSA-K. The full InChI is InChI=1S/C22H27N6O8P.C21H25N6O8P.C20H23N6O8P/c1-2-3-9-23-22(29)27-18-15-19(25-11-24-18)28(12-26-15)20-17-16(14(34-20)10-33-37(30,31)32)35-21(36-17)13-7-5-4-6-8-13;1-2-8-22-21(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;1-2-21-20(27)25-16-13-17(23-9-22-16)26(10-24-13)18-15-14(12(32-18)8-31-35(28,29)30)33-19(34-15)11-6-4-3-5-7-11/h4-8,11-12,14,16-17,20-21H,2-3,9-10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);3-7,10-11,13,15-16,19-20H,2,8-9H2,1H3,(H2,29,30,31)(H2,22,23,24,26,28);3-7,9-10,12,14-15,18-19H,2,8H2,1H3,(H2,28,29,30)(H2,21,22,23,25,27)/p-3/t14-,16?,17+,20-,21?;13-,15?,16+,19-,20?;12-,14?,15+,18-,19?/m111/s1.

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

[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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 1558.29 g/mol, XLogP of 3.65, 24 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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 is sourced from PubChem (CID 158742738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).