2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C20H30FN6O7P — CID 72548500

About 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 72548500) has the molecular formula C20H30FN6O7P and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 72548500
• Molecular Formula: C20H30FN6O7P
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.19
• IUPAC Name: 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(N[C@H](C)C(=O)OCC(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C20H30FN6O7P/c1-6-30-16-13-15(24-19(22)25-16)27(9-23-13)18-20(5,21)14-12(33-18)8-32-35(29,34-14)26-11(4)17(28)31-7-10(2)3/h9-12,14,18H,6-8H2,1-5H3,(H,26,29)(H2,22,24,25)/t11-,12-,14-,18-,20-,35?/m1/s1
• InChIKey: HYODGBCQFSPWIX-DDPVRMNUSA-N
• XLogP: 2.13
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 72548500) is 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(N[C@H](C)C(=O)OCC(C)C)O[C@H]2[C@@]1(C)F.

What is the InChIKey of 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is HYODGBCQFSPWIX-DDPVRMNUSA-N. The full InChI is InChI=1S/C20H30FN6O7P/c1-6-30-16-13-15(24-19(22)25-16)27(9-23-13)18-20(5,21)14-12(33-18)8-32-35(29,34-14)26-11(4)17(28)31-7-10(2)3/h9-12,14,18H,6-8H2,1-5H3,(H,26,29)(H2,22,24,25)/t11-,12-,14-,18-,20-,35?/m1/s1.

What are the key properties of 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 516.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 72548500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).