[[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate

C24H26N6O12P2-2 — CID 24769406

About [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate

[[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate (PubChem CID 24769406) has the molecular formula C24H26N6O12P2-2 and a molecular weight of 652.45 g/mol. Its IUPAC name is [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate.

Molecular Properties

• Compound Name: [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate
• PubChem CID: 24769406
• Molecular Formula: C24H26N6O12P2-2
• Molecular Weight: 652.45 g/mol
• Exact Mass: 652.11
• IUPAC Name: [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CC(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C24H28N6O12P2/c1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(40-17(41-20)9-8-14-6-4-3-5-7-14)15(39-23)10-38-44(36,37)42-43(34,35)11-16(31)32/h3-9,12-13,15,17,19-20,23H,2,10-11H2,1H3,(H,31,32)(H,34,35)(H,36,37)(H2,25,26,27,29,33)/p-2/b9-8+/t15-,17+,19+,20+,23-/m1/s1
• InChIKey: NMISALGMBDIKNN-DZPHLIFCSA-L
• XLogP: 0.83
• TPSA: 248.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.45
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate?

The IUPAC name of [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate (CID 24769406) is [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate.

What is the SMILES notation for [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate?

The canonical SMILES for [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CC(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)O[C@@H]21.

What is the InChIKey of [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate?

The InChIKey is NMISALGMBDIKNN-DZPHLIFCSA-L. The full InChI is InChI=1S/C24H28N6O12P2/c1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(40-17(41-20)9-8-14-6-4-3-5-7-14)15(39-23)10-38-44(36,37)42-43(34,35)11-16(31)32/h3-9,12-13,15,17,19-20,23H,2,10-11H2,1H3,(H,31,32)(H,34,35)(H,36,37)(H2,25,26,27,29,33)/p-2/b9-8+/t15-,17+,19+,20+,23-/m1/s1.

What are the key properties of [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate?

[[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate has a molecular weight of 652.45 g/mol, XLogP of 0.83, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3aS,4R,6R,6aS)-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-(carboxymethyl)phosphinate is sourced from PubChem (CID 24769406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).