propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C32H37ClF2N7O6P — CID 142303824

About propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142303824) has the molecular formula C32H37ClF2N7O6P and a molecular weight of 720.11 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142303824
• Molecular Formula: C32H37ClF2N7O6P
• Molecular Weight: 720.11 g/mol
• Exact Mass: 719.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C2(C)O[C@@H](n3cnc4c(Nc5ccc(F)cc5)nc(Cl)nc43)C(F)C12CCN)Oc1ccccc1
• InChI: InChI=1S/C32H37ClF2N7O6P/c1-18(2)46-29(43)19(3)41-49(44,48-22-8-6-5-7-9-22)45-16-23-31(4)32(23,14-15-36)25(35)28(47-31)42-17-37-24-26(39-30(33)40-27(24)42)38-21-12-10-20(34)11-13-21/h5-13,17-19,23,25,28H,14-16,36H2,1-4H3,(H,41,44)(H,38,39,40)/t19-,23-,25?,28+,31?,32?,49?/m0/s1
• InChIKey: KDTHYOZZMDRWOM-YAWKZUKISA-N
• XLogP: 6.09
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.11
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
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 propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142303824) is propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C2(C)O[C@@H](n3cnc4c(Nc5ccc(F)cc5)nc(Cl)nc43)C(F)C12CCN)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KDTHYOZZMDRWOM-YAWKZUKISA-N. The full InChI is InChI=1S/C32H37ClF2N7O6P/c1-18(2)46-29(43)19(3)41-49(44,48-22-8-6-5-7-9-22)45-16-23-31(4)32(23,14-15-36)25(35)28(47-31)42-17-37-24-26(39-30(33)40-27(24)42)38-21-12-10-20(34)11-13-21/h5-13,17-19,23,25,28H,14-16,36H2,1-4H3,(H,41,44)(H,38,39,40)/t19-,23-,25?,28+,31?,32?,49?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 720.11 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142303824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).