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

C22H22N6O8P- — CID 58735001

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

[(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (PubChem CID 58735001) has the molecular formula C22H22N6O8P- and a molecular weight of 529.43 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• PubChem CID: 58735001
• Molecular Formula: C22H22N6O8P-
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.12
• IUPAC Name: [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]2OC(C#Cc3ccccc3)OC21
• InChI: InChI=1S/C22H23N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-7,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/p-1/t14-,15?,17+,18?,21-/m1/s1
• InChIKey: JTKRYNBWKNGOGU-XHYALKRFSA-M
• XLogP: 0.50
• TPSA: 182.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The IUPAC name of [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (CID 58735001) is [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is CCNC(=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)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The InChIKey is JTKRYNBWKNGOGU-XHYALKRFSA-M. The full InChI is InChI=1S/C22H23N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-7,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/p-1/t14-,15?,17+,18?,21-/m1/s1.

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

[(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate has a molecular weight of 529.43 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is sourced from PubChem (CID 58735001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).