[(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C20H21N6O8P — CID 89358884

About [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 89358884) has the molecular formula C20H21N6O8P and a molecular weight of 504.40 g/mol. Its IUPAC name is [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• PubChem CID: 89358884
• Molecular Formula: C20H21N6O8P
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.12
• IUPAC Name: [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• SMILES: NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C20H21N6O8P/c21-20(27)25-17-14-18(23-9-22-17)26(10-24-14)19-16-15(12(32-19)8-31-35(28,29)30)33-13(34-16)7-6-11-4-2-1-3-5-11/h1-7,9-10,12-13,15-16,19H,8H2,(H2,28,29,30)(H3,21,22,23,25,27)/b7-6+/t12-,13+,15+,16?,19-/m1/s1
• InChIKey: BEAHLPQLHFGDMB-MZHFQWSFSA-N
• XLogP: 1.15
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 89358884) is [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)OC21.

What is the InChIKey of [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The InChIKey is BEAHLPQLHFGDMB-MZHFQWSFSA-N. The full InChI is InChI=1S/C20H21N6O8P/c21-20(27)25-17-14-18(23-9-22-17)26(10-24-14)19-16-15(12(32-19)8-31-35(28,29)30)33-13(34-16)7-6-11-4-2-1-3-5-11/h1-7,9-10,12-13,15-16,19H,8H2,(H2,28,29,30)(H3,21,22,23,25,27)/b7-6+/t12-,13+,15+,16?,19-/m1/s1.

What are the key properties of [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

[(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 504.40 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 89358884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).