bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)

C100H136Cl4N24O32P4 — CID 157262533

About bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)

bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate) (PubChem CID 157262533) has the molecular formula C100H136Cl4N24O32P4 and a molecular weight of 2452.03 g/mol. Its IUPAC name is bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate).

Molecular Properties

• Compound Name: bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
• PubChem CID: 157262533
• Molecular Formula: C100H136Cl4N24O32P4
• Molecular Weight: 2452.03 g/mol
• Exact Mass: 2448.75
• IUPAC Name: bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl
• InChI: InChI=1S/4C25H34ClN6O8P/c4*1-6-36-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(39-23)12-37-41(35,40-16-10-8-7-9-11-16)31-15(4)22(34)38-14(2)3/h4*7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,35)(H2,27,29,30)/t2*15-,17-,19-,23-,25-,41+;2*15-,17-,19-,23-,25-,41-/m1111/s1
• InChIKey: AXPXEKCDESSAOX-FLUKCDNXSA-N
• XLogP: 12.79
• TPSA: 728.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 48
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.03
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

The IUPAC name of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate) (CID 157262533) is bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate).

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

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

What is the InChIKey of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

The InChIKey is AXPXEKCDESSAOX-FLUKCDNXSA-N. The full InChI is InChI=1S/4C25H34ClN6O8P/c4*1-6-36-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(39-23)12-37-41(35,40-16-10-8-7-9-11-16)31-15(4)22(34)38-14(2)3/h4*7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,35)(H2,27,29,30)/t2*15-,17-,19-,23-,25-,41+;2*15-,17-,19-,23-,25-,41-/m1111/s1.

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

bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate) has a molecular weight of 2452.03 g/mol, XLogP of 12.79, 48 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate) is sourced from PubChem (CID 157262533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).