[[(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-oxidophosphoryl]oxy-benzylphosphinate

C29H30N6O10P2-2 — CID 59812480

About [[(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-oxidophosphoryl]oxy-benzylphosphinate

[[(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-oxidophosphoryl]oxy-benzylphosphinate (PubChem CID 59812480) has the molecular formula C29H30N6O10P2-2 and a molecular weight of 684.54 g/mol. Its IUPAC name is [[(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-oxidophosphoryl]oxy-benzylphosphinate.

Molecular Properties

• Compound Name: [[(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-oxidophosphoryl]oxy-benzylphosphinate
• PubChem CID: 59812480
• Molecular Formula: C29H30N6O10P2-2
• Molecular Weight: 684.54 g/mol
• Exact Mass: 684.15
• IUPAC Name: [[(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-oxidophosphoryl]oxy-benzylphosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])Cc2ccccc2)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C29H32N6O10P2/c1-2-30-29(36)34-26-23-27(32-17-31-26)35(18-33-23)28-25-24(43-22(44-25)14-13-19-9-5-3-6-10-19)21(42-28)15-41-47(39,40)45-46(37,38)16-20-11-7-4-8-12-20/h3-14,17-18,21-22,24-25,28H,2,15-16H2,1H3,(H,37,38)(H,39,40)(H2,30,31,32,34,36)/p-2/b14-13+/t21-,22+,24?,25+,28-/m1/s1
• InChIKey: IXMQLFMWFSLINN-NACHDROXSA-L
• XLogP: 2.94
• TPSA: 211.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(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-oxidophosphoryl]oxy-benzylphosphinate?

The IUPAC name of [[(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-oxidophosphoryl]oxy-benzylphosphinate (CID 59812480) is [[(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-oxidophosphoryl]oxy-benzylphosphinate.

What is the SMILES notation for [[(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-oxidophosphoryl]oxy-benzylphosphinate?

The canonical SMILES for [[(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-oxidophosphoryl]oxy-benzylphosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])Cc2ccccc2)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21.

What is the InChIKey of [[(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-oxidophosphoryl]oxy-benzylphosphinate?

The InChIKey is IXMQLFMWFSLINN-NACHDROXSA-L. The full InChI is InChI=1S/C29H32N6O10P2/c1-2-30-29(36)34-26-23-27(32-17-31-26)35(18-33-23)28-25-24(43-22(44-25)14-13-19-9-5-3-6-10-19)21(42-28)15-41-47(39,40)45-46(37,38)16-20-11-7-4-8-12-20/h3-14,17-18,21-22,24-25,28H,2,15-16H2,1H3,(H,37,38)(H,39,40)(H2,30,31,32,34,36)/p-2/b14-13+/t21-,22+,24?,25+,28-/m1/s1.

What are the key properties of [[(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-oxidophosphoryl]oxy-benzylphosphinate?

[[(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-oxidophosphoryl]oxy-benzylphosphinate has a molecular weight of 684.54 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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-oxidophosphoryl]oxy-benzylphosphinate is sourced from PubChem (CID 59812480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).