2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid

C25H31N7O12P2 — CID 24769354

About 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid

2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid (PubChem CID 24769354) has the molecular formula C25H31N7O12P2 and a molecular weight of 683.51 g/mol. Its IUPAC name is 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid
• PubChem CID: 24769354
• Molecular Formula: C25H31N7O12P2
• Molecular Weight: 683.51 g/mol
• Exact Mass: 683.15
• IUPAC Name: 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CNCC(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C25H31N7O12P2/c1-2-27-25(35)31-22-19-23(29-12-28-22)32(13-30-19)24-21-20(42-18(43-21)9-8-15-6-4-3-5-7-15)16(41-24)11-40-46(38,39)44-45(36,37)14-26-10-17(33)34/h3-9,12-13,16,18,20-21,24,26H,2,10-11,14H2,1H3,(H,33,34)(H,36,37)(H,38,39)(H2,27,28,29,31,35)/b9-8+/t16-,18+,20+,21+,24-/m1/s1
• InChIKey: YBXIDZPSQSBHCC-LJXYNDFOSA-N
• XLogP: 1.64
• TPSA: 254.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.51
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
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 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid?

The IUPAC name of 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid (CID 24769354) is 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid.

What is the SMILES notation for 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid?

The canonical SMILES for 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CNCC(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)O[C@@H]21.

What is the InChIKey of 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid?

The InChIKey is YBXIDZPSQSBHCC-LJXYNDFOSA-N. The full InChI is InChI=1S/C25H31N7O12P2/c1-2-27-25(35)31-22-19-23(29-12-28-22)32(13-30-19)24-21-20(42-18(43-21)9-8-15-6-4-3-5-7-15)16(41-24)11-40-46(38,39)44-45(36,37)14-26-10-17(33)34/h3-9,12-13,16,18,20-21,24,26H,2,10-11,14H2,1H3,(H,33,34)(H,36,37)(H,38,39)(H2,27,28,29,31,35)/b9-8+/t16-,18+,20+,21+,24-/m1/s1.

What are the key properties of 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid?

2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid has a molecular weight of 683.51 g/mol, XLogP of 1.64, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[(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-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid is sourced from PubChem (CID 24769354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).