[(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate

C22H34ClN6O7P — CID 118966225

About [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate

[(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate (PubChem CID 118966225) has the molecular formula C22H34ClN6O7P and a molecular weight of 560.98 g/mol. Its IUPAC name is [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate
• PubChem CID: 118966225
• Molecular Formula: C22H34ClN6O7P
• Molecular Weight: 560.98 g/mol
• Exact Mass: 560.19
• IUPAC Name: [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(N[C@H](COC(=O)C(C)C)C(C)C)O[C@H]2[C@@]1(C)Cl
• InChI: InChI=1S/C22H34ClN6O7P/c1-7-32-18-15-17(26-21(24)27-18)29(10-25-15)20-22(6,23)16-14(35-20)9-34-37(31,36-16)28-13(11(2)3)8-33-19(30)12(4)5/h10-14,16,20H,7-9H2,1-6H3,(H,28,31)(H2,24,26,27)/t13-,14-,16-,20-,22-,37-/m1/s1
• InChIKey: HNWSTUZSSNBICQ-MYGFQOMDSA-N
• XLogP: 3.04
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.98
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate (CID 118966225) is [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate.

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

The canonical SMILES for [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(N[C@H](COC(=O)C(C)C)C(C)C)O[C@H]2[C@@]1(C)Cl.

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

The InChIKey is HNWSTUZSSNBICQ-MYGFQOMDSA-N. The full InChI is InChI=1S/C22H34ClN6O7P/c1-7-32-18-15-17(26-21(24)27-18)29(10-25-15)20-22(6,23)16-14(35-20)9-34-37(31,36-16)28-13(11(2)3)8-33-19(30)12(4)5/h10-14,16,20H,7-9H2,1-6H3,(H,28,31)(H2,24,26,27)/t13-,14-,16-,20-,22-,37-/m1/s1.

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

[(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate has a molecular weight of 560.98 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate is sourced from PubChem (CID 118966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).