bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C91H135Cl3F5N25O47P10 — CID 157224337

IUPACbis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)OCOC(=O)OC(C)C.Cc1nc(N2CCOCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.Cc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C26H39ClFN5O14P2.C17H26FN5O8P2.2C16H23ClFN5O8P2.C16H24FN5O9P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33;1-9-20-15(22-10-4-2-3-5-10)13-16(21-9)23(7-19-13)17-12(18)14(24)11(31-17)6-30-33(28,29)8-32(25,26)27;2*17-16-21-13(20-8-3-1-2-4-8)11-14(22-16)23(6-19-11)15-10(18)12(24)9(31-15)5-30-33(28,29)7-32(25,26)27;1-9-19-14(21-2-4-29-5-3-21)12-15(20-9)22(7-18-12)16-11(17)13(23)10(31-16)6-30-33(27,28)8-32(24,25)26/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32);7,10-12,14,17,24H,2-6,8H2,1H3,(H,28,29)(H,20,21,22)(H2,25,26,27);2*6,8-10,12,15,24H,1-5,7H2,(H,28,29)(H,20,21,22)(H2,25,26,27);7,10-11,13,16,23H,2-6,8H2,1H3,(H,27,28)(H2,24,25,26)/t17-,18+,20-,23-;11-,12+,14-,17-;2*9-,10+,12-,15-;10-,11+,13-,16-/m11111/s1
InChIKeyATJBSOJSOCLJJN-UMHSZHAZSA-N
MW2842.30 g/mol
LogP9.72
Rot. Bonds47

About bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 157224337) has the molecular formula C91H135Cl3F5N25O47P10 and a molecular weight of 2842.30 g/mol. Its IUPAC name is bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Namebis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID157224337
Molecular FormulaC91H135Cl3F5N25O47P10
Molecular Weight2842.30 g/mol
Exact Mass2839.53
IUPAC Namebis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)OCOC(=O)OC(C)C.Cc1nc(N2CCOCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.Cc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C26H39ClFN5O14P2.C17H26FN5O8P2.2C16H23ClFN5O8P2.C16H24FN5O9P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33;1-9-20-15(22-10-4-2-3-5-10)13-16(21-9)23(7-19-13)17-12(18)14(24)11(31-17)6-30-33(28,29)8-32(25,26)27;2*17-16-21-13(20-8-3-1-2-4-8)11-14(22-16)23(6-19-11)15-10(18)12(24)9(31-15)5-30-33(28,29)7-32(25,26)27;1-9-19-14(21-2-4-29-5-3-21)12-15(20-9)22(7-18-12)16-11(17)13(23)10(31-16)6-30-33(27,28)8-32(24,25)26/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32);7,10-12,14,17,24H,2-6,8H2,1H3,(H,28,29)(H,20,21,22)(H2,25,26,27);2*6,8-10,12,15,24H,1-5,7H2,(H,28,29)(H,20,21,22)(H2,25,26,27);7,10-11,13,16,23H,2-6,8H2,1H3,(H,27,28)(H2,24,25,26)/t17-,18+,20-,23-;11-,12+,14-,17-;2*9-,10+,12-,15-;10-,11+,13-,16-/m11111/s1
InChIKeyATJBSOJSOCLJJN-UMHSZHAZSA-N
XLogP9.72
TPSA995.25 Ų
H-Bond Donors22
H-Bond Acceptors59
Rotatable Bonds47
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002842.30
LogP ≤ 59.72
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 11528282
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxymethyl]phosphinic acid
CID 11579082
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 11672622
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46230268
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46230271
[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 73356728
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 127048355
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl]phosphinic acid
CID 11528283
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl]phosphinic acid
CID 11542734
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl]phosphinic acid
CID 11542735
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxymethyl]phosphinic acid
CID 11557243
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxymethyl]phosphinic acid
CID 11679765

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 157224337) is bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)OCOC(=O)OC(C)C.Cc1nc(N2CCOCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.Cc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ATJBSOJSOCLJJN-UMHSZHAZSA-N. The full InChI is InChI=1S/C26H39ClFN5O14P2.C17H26FN5O8P2.2C16H23ClFN5O8P2.C16H24FN5O9P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33;1-9-20-15(22-10-4-2-3-5-10)13-16(21-9)23(7-19-13)17-12(18)14(24)11(31-17)6-30-33(28,29)8-32(25,26)27;2*17-16-21-13(20-8-3-1-2-4-8)11-14(22-16)23(6-19-11)15-10(18)12(24)9(31-15)5-30-33(28,29)7-32(25,26)27;1-9-19-14(21-2-4-29-5-3-21)12-15(20-9)22(7-18-12)16-11(17)13(23)10(31-16)6-30-33(27,28)8-32(24,25)26/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32);7,10-12,14,17,24H,2-6,8H2,1H3,(H,28,29)(H,20,21,22)(H2,25,26,27);2*6,8-10,12,15,24H,1-5,7H2,(H,28,29)(H,20,21,22)(H2,25,26,27);7,10-11,13,16,23H,2-6,8H2,1H3,(H,27,28)(H2,24,25,26)/t17-,18+,20-,23-;11-,12+,14-,17-;2*9-,10+,12-,15-;10-,11+,13-,16-/m11111/s1.
What are the key properties of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 2842.30 g/mol, XLogP of 9.72, 47 rotatable bonds, 22 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid;bis([[(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid);[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-morpholin-4-ylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 157224337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).