propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C94H120N24O36P4 — CID 158804733

About propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158804733) has the molecular formula C94H120N24O36P4 and a molecular weight of 2286.02 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158804733
• Molecular Formula: C94H120N24O36P4
• Molecular Weight: 2286.02 g/mol
• Exact Mass: 2284.72
• IUPAC Name: propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2C1O[C@@]2(COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)CO[C@@H]1[C@@H]2O
• InChI: InChI=1S/C25H33N6O9P.3C23H29N6O9P/c1-5-35-21-17-20(28-24(26)29-21)31(13-27-17)22-18-19(32)25(39-22,11-36-18)12-37-41(34,40-16-9-7-6-8-10-16)30-15(4)23(33)38-14(2)3;3*1-12(2)36-21(32)13(3)28-39(33,38-14-7-5-4-6-8-14)35-10-23-9-34-16(17(23)30)20(37-23)29-11-25-15-18(29)26-22(24)27-19(15)31/h6-10,13-15,18-19,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29);3*4-8,11-13,16-17,20,30H,9-10H2,1-3H3,(H,28,33)(H3,24,26,27,31)/t15?,18-,19+,22?,25-,41?;13-,16+,17-,20?,23+,39+;13-,16+,17-,20?,23+,39-;13-,16-,17+,20?,23-,39+/m1001/s1
• InChIKey: ITXXIJVMFVJHAQ-DLJMMPCPSA-N
• XLogP: 4.56
• TPSA: 797.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 53
• Rotatable Bonds: 42
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158804733) is propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]12CO[C@@H](C(n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2C1O[C@@]2(COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)CO[C@@H]1[C@@H]2O.

What is the InChIKey of propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ITXXIJVMFVJHAQ-DLJMMPCPSA-N. The full InChI is InChI=1S/C25H33N6O9P.3C23H29N6O9P/c1-5-35-21-17-20(28-24(26)29-21)31(13-27-17)22-18-19(32)25(39-22,11-36-18)12-37-41(34,40-16-9-7-6-8-10-16)30-15(4)23(33)38-14(2)3;3*1-12(2)36-21(32)13(3)28-39(33,38-14-7-5-4-6-8-14)35-10-23-9-34-16(17(23)30)20(37-23)29-11-25-15-18(29)26-22(24)27-19(15)31/h6-10,13-15,18-19,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29);3*4-8,11-13,16-17,20,30H,9-10H2,1-3H3,(H,28,33)(H3,24,26,27,31)/t15?,18-,19+,22?,25-,41?;13-,16+,17-,20?,23+,39+;13-,16+,17-,20?,23+,39-;13-,16-,17+,20?,23-,39+/m1001/s1.

What are the key properties of propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2286.02 g/mol, XLogP of 4.56, 42 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(1R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158804733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).