[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate

C26H36ClN6O8P — CID 118966212

About [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate

[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate (PubChem CID 118966212) has the molecular formula C26H36ClN6O8P and a molecular weight of 627.04 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
• PubChem CID: 118966212
• Molecular Formula: C26H36ClN6O8P
• Molecular Weight: 627.04 g/mol
• Exact Mass: 626.20
• IUPAC Name: [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)COC(=O)C(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl
• InChI: InChI=1S/C26H36ClN6O8P/c1-6-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-39-42(36,41-17-10-8-7-9-11-17)32-16(4)12-38-23(35)15(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31)/t16-,18+,20+,24+,26+,42+/m0/s1
• InChIKey: RBMUDJPEJRCPLI-MRTUVEEPSA-N
• XLogP: 3.44
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate?

The IUPAC name of [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate (CID 118966212) is [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate.

What is the SMILES notation for [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate?

The canonical SMILES for [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)COC(=O)C(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.

What is the InChIKey of [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate?

The InChIKey is RBMUDJPEJRCPLI-MRTUVEEPSA-N. The full InChI is InChI=1S/C26H36ClN6O8P/c1-6-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-39-42(36,41-17-10-8-7-9-11-17)32-16(4)12-38-23(35)15(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31)/t16-,18+,20+,24+,26+,42+/m0/s1.

What are the key properties of [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate?

[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate has a molecular weight of 627.04 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate is sourced from PubChem (CID 118966212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).