[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)

C99H124Cl3N17O20P2+2 — CID 158282176

About [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)

[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate) (PubChem CID 158282176) has the molecular formula C99H124Cl3N17O20P2+2 and a molecular weight of 2040.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate).

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)
• PubChem CID: 158282176
• Molecular Formula: C99H124Cl3N17O20P2+2
• Molecular Weight: 2040.49 g/mol
• Exact Mass: 2037.77
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](C)=O)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P+](C)=O)[C@@H](O)[C@@]1(C)Cl.C[C@H](N)C(=O)OC1CCCCC1.C[C@H](N)C(=O)OC1CCCCC1
• InChI: InChI=1S/C34H36ClN5O6P.C33H34ClN5O5.C14H20ClN5O5P.2C9H17NO2/c1-5-44-30-27-29(40(21-36-27)31-33(2,35)28(41)26(46-31)20-45-47(4)42)37-32(38-30)39-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(43-3)19-17-24;1-4-43-29-26-28(39(20-35-26)30-32(2,34)27(41)25(19-40)44-30)36-31(37-29)38-33(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(42-3)18-16-23;1-4-23-11-8-10(18-13(16)19-11)20(6-17-8)12-14(2,15)9(21)7(25-12)5-24-26(3)22;2*1-7(10)9(11)12-8-5-3-2-4-6-8/h6-19,21,26,28,31,41H,5,20H2,1-4H3,(H,37,38,39);5-18,20,25,27,30,40-41H,4,19H2,1-3H3,(H,36,37,38);6-7,9,12,21H,4-5H2,1-3H3,(H2,16,18,19);2*7-8H,2-6,10H2,1H3/q+1;;+1;;/t26-,28-,31-,33-;25-,27-,30-,32-;7-,9-,12-,14-;2*7-/m11100/s1
• InChIKey: KSOFFCKBNBMYDS-OOCCUMQJSA-N
• XLogP: 15.04
• TPSA: 492.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.49
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate) (CID 158282176) is [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate).

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate) is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](C)=O)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P+](C)=O)[C@@H](O)[C@@]1(C)Cl.C[C@H](N)C(=O)OC1CCCCC1.C[C@H](N)C(=O)OC1CCCCC1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)?

The InChIKey is KSOFFCKBNBMYDS-OOCCUMQJSA-N. The full InChI is InChI=1S/C34H36ClN5O6P.C33H34ClN5O5.C14H20ClN5O5P.2C9H17NO2/c1-5-44-30-27-29(40(21-36-27)31-33(2,35)28(41)26(46-31)20-45-47(4)42)37-32(38-30)39-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(43-3)19-17-24;1-4-43-29-26-28(39(20-35-26)30-32(2,34)27(41)25(19-40)44-30)36-31(37-29)38-33(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(42-3)18-16-23;1-4-23-11-8-10(18-13(16)19-11)20(6-17-8)12-14(2,15)9(21)7(25-12)5-24-26(3)22;2*1-7(10)9(11)12-8-5-3-2-4-6-8/h6-19,21,26,28,31,41H,5,20H2,1-4H3,(H,37,38,39);5-18,20,25,27,30,40-41H,4,19H2,1-3H3,(H,36,37,38);6-7,9,12,21H,4-5H2,1-3H3,(H2,16,18,19);2*7-8H,2-6,10H2,1H3/q+1;;+1;;/t26-,28-,31-,33-;25-,27-,30-,32-;7-,9-,12-,14-;2*7-/m11100/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate)?

[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate) has a molecular weight of 2040.49 g/mol, XLogP of 15.04, 32 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3R,4R,5R)-4-chloro-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium;bis(cyclohexyl (2S)-2-aminopropanoate) is sourced from PubChem (CID 158282176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).