[(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C23H25N6O8P — CID 58735022

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

[(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 58735022) has the molecular formula C23H25N6O8P and a molecular weight of 544.46 g/mol. Its IUPAC name is [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• PubChem CID: 58735022
• Molecular Formula: C23H25N6O8P
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.15
• IUPAC Name: [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• SMILES: CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2OC(C#Cc3ccccc3)OC21
• InChI: InChI=1S/C23H25N6O8P/c1-2-10-24-23(30)28-20-17-21(26-12-25-20)29(13-27-17)22-19-18(15(35-22)11-34-38(31,32)33)36-16(37-19)9-8-14-6-4-3-5-7-14/h3-7,12-13,15-16,18-19,22H,2,10-11H2,1H3,(H2,31,32,33)(H2,24,25,26,28,30)/t15-,16?,18+,19?,22-/m1/s1
• InChIKey: GXAHWIKZHDPDOJ-OFWQPKEXSA-N
• XLogP: 1.53
• TPSA: 179.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 58735022) is [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2OC(C#Cc3ccccc3)OC21.

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

The InChIKey is GXAHWIKZHDPDOJ-OFWQPKEXSA-N. The full InChI is InChI=1S/C23H25N6O8P/c1-2-10-24-23(30)28-20-17-21(26-12-25-20)29(13-27-17)22-19-18(15(35-22)11-34-38(31,32)33)36-16(37-19)9-8-14-6-4-3-5-7-14/h3-7,12-13,15-16,18-19,22H,2,10-11H2,1H3,(H2,31,32,33)(H2,24,25,26,28,30)/t15-,16?,18+,19?,22-/m1/s1.

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

[(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 544.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-2-(2-phenylethynyl)-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58735022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).