chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C139H151Cl4F6N18O29P5 — CID 161357820

About chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 161357820) has the molecular formula C139H151Cl4F6N18O29P5 and a molecular weight of 2948.50 g/mol. Its IUPAC name is chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 161357820
• Molecular Formula: C139H151Cl4F6N18O29P5
• Molecular Weight: 2948.50 g/mol
• Exact Mass: 2944.82
• IUPAC Name: chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1cccc2ccccc12.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CO)[C@@H](C)[C@@]1(C)F.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](C)[C@@]1(C)F.O=P(O)(Cl)Cl.O=P(O)(Cl)Oc1cccc2ccccc12
• InChI: InChI=1S/C50H53F2N6O8P.C34H35F2N5O4.C29H35F2N6O8P.C16H19ClNO4P.C10H8ClO3P.Cl2HO2P/c1-8-62-44-42-43(54-47(55-44)56-50(36-20-11-9-12-21-36,37-22-13-10-14-23-37)38-26-28-39(61-7)29-27-38)58(31-53-42)46-48(6,51)34(5)49(52,65-46)30-63-67(60,57-33(4)45(59)64-32(2)3)66-41-25-17-19-35-18-15-16-24-40(35)41;1-5-44-29-27-28(41(21-37-27)30-32(3,35)22(2)33(36,20-42)45-30)38-31(39-29)40-34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-16-18-26(43-4)19-17-25;1-6-41-23-21-22(34-27(32)35-23)37(15-33-21)26-28(5,30)25(39)29(31,44-26)14-42-46(40,36-17(4)24(38)43-16(2)3)45-20-13-9-11-18-10-7-8-12-19(18)20;1-11(2)21-16(19)12(3)18-23(17,20)22-15-10-6-8-13-7-4-5-9-14(13)15;11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;1-5(2,3)4/h9-29,31-34,46H,8,30H2,1-7H3,(H,57,60)(H,54,55,56);6-19,21-22,30,42H,5,20H2,1-4H3,(H,38,39,40);7-13,15-17,25-26,39H,6,14H2,1-5H3,(H,36,40)(H2,32,34,35);4-12H,1-3H3,(H,18,20);1-7H,(H,12,13);(H,3,4)/t33-,34-,46+,48+,49+,67?;22-,30+,32+,33+;17-,25-,26+,28+,29+,46?;12-,23?;;/m0000../s1
• InChIKey: VOTVGTMBCOGOLH-OQIQLHHDSA-N
• XLogP: 30.67
• TPSA: 591.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 48
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2948.50
LogP ≤ 5	30.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 161357820) is chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1cccc2ccccc12.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CO)[C@@H](C)[C@@]1(C)F.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](C)[C@@]1(C)F.O=P(O)(Cl)Cl.O=P(O)(Cl)Oc1cccc2ccccc12.

What is the InChIKey of chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is VOTVGTMBCOGOLH-OQIQLHHDSA-N. The full InChI is InChI=1S/C50H53F2N6O8P.C34H35F2N5O4.C29H35F2N6O8P.C16H19ClNO4P.C10H8ClO3P.Cl2HO2P/c1-8-62-44-42-43(54-47(55-44)56-50(36-20-11-9-12-21-36,37-22-13-10-14-23-37)38-26-28-39(61-7)29-27-38)58(31-53-42)46-48(6,51)34(5)49(52,65-46)30-63-67(60,57-33(4)45(59)64-32(2)3)66-41-25-17-19-35-18-15-16-24-40(35)41;1-5-44-29-27-28(41(21-37-27)30-32(3,35)22(2)33(36,20-42)45-30)38-31(39-29)40-34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-16-18-26(43-4)19-17-25;1-6-41-23-21-22(34-27(32)35-23)37(15-33-21)26-28(5,30)25(39)29(31,44-26)14-42-46(40,36-17(4)24(38)43-16(2)3)45-20-13-9-11-18-10-7-8-12-19(18)20;1-11(2)21-16(19)12(3)18-23(17,20)22-15-10-6-8-13-7-4-5-9-14(13)15;11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;1-5(2,3)4/h9-29,31-34,46H,8,30H2,1-7H3,(H,57,60)(H,54,55,56);6-19,21-22,30,42H,5,20H2,1-4H3,(H,38,39,40);7-13,15-17,25-26,39H,6,14H2,1-5H3,(H,36,40)(H2,32,34,35);4-12H,1-3H3,(H,18,20);1-7H,(H,12,13);(H,3,4)/t33-,34-,46+,48+,49+,67?;22-,30+,32+,33+;17-,25-,26+,28+,29+,46?;12-,23?;;/m0000../s1.

What are the key properties of chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 2948.50 g/mol, XLogP of 30.67, 48 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for chloro(naphthalen-1-yloxy)phosphinic acid;dichlorophosphinic acid;[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methanol;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161357820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).