[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate

C72H83N19O27P3-3 — CID 159976745

About [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate

[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate (PubChem CID 159976745) has the molecular formula C72H83N19O27P3-3 and a molecular weight of 1739.48 g/mol. Its IUPAC name is [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate.

Molecular Properties

• Compound Name: [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate
• PubChem CID: 159976745
• Molecular Formula: C72H83N19O27P3-3
• Molecular Weight: 1739.48 g/mol
• Exact Mass: 1738.49
• IUPAC Name: [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCC(=O)O)C2OC(Cc3ccccc3)O[C@@H]21.CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCC(=O)O)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21.CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CNCC(=O)O)C2O[C@@H](c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C25H29N6O9P.C24H29N6O9P.C23H28N7O9P/c1-2-26-25(34)30-22-19-23(28-13-27-22)31(14-29-19)24-21-20(16(38-24)12-37-41(35,36)11-10-17(32)33)39-18(40-21)9-8-15-6-4-3-5-7-15;1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(38-17(39-20)10-14-6-4-3-5-7-14)15(37-23)11-36-40(34,35)9-8-16(31)32;1-2-25-23(33)29-19-16-20(27-10-26-19)30(11-28-16)21-18-17(38-22(39-18)13-6-4-3-5-7-13)14(37-21)9-36-40(34,35)12-24-8-15(31)32/h3-9,13-14,16,18,20-21,24H,2,10-12H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34);3-7,12-13,15,17,19-20,23H,2,8-11H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33);3-7,10-11,14,17-18,21-22,24H,2,8-9,12H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33)/p-3/b9-8+;;/t16-,18+,20?,21+,24-;15-,17?,19?,20+,23-;14-,17?,18+,21-,22-/m111/s1
• InChIKey: OFGHEFWHTNJJNV-LFVCSJSVSA-K
• XLogP: 3.55
• TPSA: 609.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate?

The IUPAC name of [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate (CID 159976745) is [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate.

What is the SMILES notation for [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate?

The canonical SMILES for [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCC(=O)O)C2OC(Cc3ccccc3)O[C@@H]21.CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCC(=O)O)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21.CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CNCC(=O)O)C2O[C@@H](c3ccccc3)O[C@@H]21.

What is the InChIKey of [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate?

The InChIKey is OFGHEFWHTNJJNV-LFVCSJSVSA-K. The full InChI is InChI=1S/C25H29N6O9P.C24H29N6O9P.C23H28N7O9P/c1-2-26-25(34)30-22-19-23(28-13-27-22)31(14-29-19)24-21-20(16(38-24)12-37-41(35,36)11-10-17(32)33)39-18(40-21)9-8-15-6-4-3-5-7-15;1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(38-17(39-20)10-14-6-4-3-5-7-14)15(37-23)11-36-40(34,35)9-8-16(31)32;1-2-25-23(33)29-19-16-20(27-10-26-19)30(11-28-16)21-18-17(38-22(39-18)13-6-4-3-5-7-13)14(37-21)9-36-40(34,35)12-24-8-15(31)32/h3-9,13-14,16,18,20-21,24H,2,10-12H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34);3-7,12-13,15,17,19-20,23H,2,8-11H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33);3-7,10-11,14,17-18,21-22,24H,2,8-9,12H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33)/p-3/b9-8+;;/t16-,18+,20?,21+,24-;15-,17?,19?,20+,23-;14-,17?,18+,21-,22-/m111/s1.

What are the key properties of [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate?

[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate has a molecular weight of 1739.48 g/mol, XLogP of 3.55, 33 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate;[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[(carboxymethylamino)methyl]phosphinate;[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-carboxyethyl)phosphinate is sourced from PubChem (CID 159976745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).