[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C144H216Cl6N30O69P6 — CID 158375846

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)(C)COC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC(C)(C)C.CC(C)(C)COC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)OC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCOC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC.CCOC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H47ClN5O13P.C26H39ClN5O13P.C24H35ClN5O13P.C23H35ClN5O10P.C21H31ClN5O10P.C20H29ClN5O10P/c1-29(2,3)12-43-27(39)45-15-47-50(41,48-16-46-28(40)44-13-30(4,5)6)17-42-11-19-21(37)22(38)25(49-19)36-14-32-20-23(33-18-9-7-8-10-18)34-26(31)35-24(20)36;1-14(2)43-25(35)39-11-41-46(37,42-12-40-26(36)44-15(3)4)13-38-9-17-19(33)20(34)23(45-17)32-10-28-18-21(29-16-7-5-6-8-16)30-24(27)31-22(18)32;1-3-37-23(33)39-11-41-44(35,42-12-40-24(34)38-4-2)13-36-9-15-17(31)18(32)21(43-15)30-10-26-16-19(27-14-7-5-6-8-14)28-22(25)29-20(16)30;1-23(2,3)9-36-22(32)37-11-38-40(33,34)12-35-8-14-16(30)17(31)20(39-14)29-10-25-15-18(26-13-6-4-5-7-13)27-21(24)28-19(15)29;1-11(2)36-21(30)34-9-35-38(31,32)10-33-7-13-15(28)16(29)19(37-13)27-8-23-14-17(24-12-5-3-4-6-12)25-20(22)26-18(14)27;1-2-33-20(29)34-9-35-37(30,31)10-32-7-12-14(27)15(28)18(36-12)26-8-22-13-16(23-11-5-3-4-6-11)24-19(21)25-17(13)26/h14,18-19,21-22,25,37-38H,7-13,15-17H2,1-6H3,(H,33,34,35);10,14-17,19-20,23,33-34H,5-9,11-13H2,1-4H3,(H,29,30,31);10,14-15,17-18,21,31-32H,3-9,11-13H2,1-2H3,(H,27,28,29);10,13-14,16-17,20,30-31H,4-9,11-12H2,1-3H3,(H,33,34)(H,26,27,28);8,11-13,15-16,19,28-29H,3-7,9-10H2,1-2H3,(H,31,32)(H,24,25,26);8,11-12,14-15,18,27-28H,2-7,9-10H2,1H3,(H,30,31)(H,23,24,25)/t19-,21-,22-,25-;17-,19-,20-,23-;15-,17-,18-,21-;14-,16-,17-,20-;13-,15-,16-,19-;12-,14-,15-,18-/m111111/s1
InChIKeyGVEJQVGYGBMPGK-UMWXZWASSA-N
MW3870.01 g/mol
LogP18.27
Rot. Bonds78

About [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158375846) has the molecular formula C144H216Cl6N30O69P6 and a molecular weight of 3870.01 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID158375846
Molecular FormulaC144H216Cl6N30O69P6
Molecular Weight3870.01 g/mol
Exact Mass3865.09
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)(C)COC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC(C)(C)C.CC(C)(C)COC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)OC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCOC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC.CCOC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H47ClN5O13P.C26H39ClN5O13P.C24H35ClN5O13P.C23H35ClN5O10P.C21H31ClN5O10P.C20H29ClN5O10P/c1-29(2,3)12-43-27(39)45-15-47-50(41,48-16-46-28(40)44-13-30(4,5)6)17-42-11-19-21(37)22(38)25(49-19)36-14-32-20-23(33-18-9-7-8-10-18)34-26(31)35-24(20)36;1-14(2)43-25(35)39-11-41-46(37,42-12-40-26(36)44-15(3)4)13-38-9-17-19(33)20(34)23(45-17)32-10-28-18-21(29-16-7-5-6-8-16)30-24(27)31-22(18)32;1-3-37-23(33)39-11-41-44(35,42-12-40-24(34)38-4-2)13-36-9-15-17(31)18(32)21(43-15)30-10-26-16-19(27-14-7-5-6-8-14)28-22(25)29-20(16)30;1-23(2,3)9-36-22(32)37-11-38-40(33,34)12-35-8-14-16(30)17(31)20(39-14)29-10-25-15-18(26-13-6-4-5-7-13)27-21(24)28-19(15)29;1-11(2)36-21(30)34-9-35-38(31,32)10-33-7-13-15(28)16(29)19(37-13)27-8-23-14-17(24-12-5-3-4-6-12)25-20(22)26-18(14)27;1-2-33-20(29)34-9-35-37(30,31)10-32-7-12-14(27)15(28)18(36-12)26-8-22-13-16(23-11-5-3-4-6-11)24-19(21)25-17(13)26/h14,18-19,21-22,25,37-38H,7-13,15-17H2,1-6H3,(H,33,34,35);10,14-17,19-20,23,33-34H,5-9,11-13H2,1-4H3,(H,29,30,31);10,14-15,17-18,21,31-32H,3-9,11-13H2,1-2H3,(H,27,28,29);10,13-14,16-17,20,30-31H,4-9,11-12H2,1-3H3,(H,33,34)(H,26,27,28);8,11-13,15-16,19,28-29H,3-7,9-10H2,1-2H3,(H,31,32)(H,24,25,26);8,11-12,14-15,18,27-28H,2-7,9-10H2,1H3,(H,30,31)(H,23,24,25)/t19-,21-,22-,25-;17-,19-,20-,23-;15-,17-,18-,21-;14-,16-,17-,20-;13-,15-,16-,19-;12-,14-,15-,18-/m111111/s1
InChIKeyGVEJQVGYGBMPGK-UMWXZWASSA-N
XLogP18.27
TPSA1253.25 Ų
H-Bond Donors21
H-Bond Acceptors96
Rotatable Bonds78
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003870.01
LogP ≤ 518.27
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1096

Analyze [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 158375846) is [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)(C)COC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC(C)(C)C.CC(C)(C)COC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)OC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCOC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC.CCOC(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is GVEJQVGYGBMPGK-UMWXZWASSA-N. The full InChI is InChI=1S/C30H47ClN5O13P.C26H39ClN5O13P.C24H35ClN5O13P.C23H35ClN5O10P.C21H31ClN5O10P.C20H29ClN5O10P/c1-29(2,3)12-43-27(39)45-15-47-50(41,48-16-46-28(40)44-13-30(4,5)6)17-42-11-19-21(37)22(38)25(49-19)36-14-32-20-23(33-18-9-7-8-10-18)34-26(31)35-24(20)36;1-14(2)43-25(35)39-11-41-46(37,42-12-40-26(36)44-15(3)4)13-38-9-17-19(33)20(34)23(45-17)32-10-28-18-21(29-16-7-5-6-8-16)30-24(27)31-22(18)32;1-3-37-23(33)39-11-41-44(35,42-12-40-24(34)38-4-2)13-36-9-15-17(31)18(32)21(43-15)30-10-26-16-19(27-14-7-5-6-8-14)28-22(25)29-20(16)30;1-23(2,3)9-36-22(32)37-11-38-40(33,34)12-35-8-14-16(30)17(31)20(39-14)29-10-25-15-18(26-13-6-4-5-7-13)27-21(24)28-19(15)29;1-11(2)36-21(30)34-9-35-38(31,32)10-33-7-13-15(28)16(29)19(37-13)27-8-23-14-17(24-12-5-3-4-6-12)25-20(22)26-18(14)27;1-2-33-20(29)34-9-35-37(30,31)10-32-7-12-14(27)15(28)18(36-12)26-8-22-13-16(23-11-5-3-4-6-11)24-19(21)25-17(13)26/h14,18-19,21-22,25,37-38H,7-13,15-17H2,1-6H3,(H,33,34,35);10,14-17,19-20,23,33-34H,5-9,11-13H2,1-4H3,(H,29,30,31);10,14-15,17-18,21,31-32H,3-9,11-13H2,1-2H3,(H,27,28,29);10,13-14,16-17,20,30-31H,4-9,11-12H2,1-3H3,(H,33,34)(H,26,27,28);8,11-13,15-16,19,28-29H,3-7,9-10H2,1-2H3,(H,31,32)(H,24,25,26);8,11-12,14-15,18,27-28H,2-7,9-10H2,1H3,(H,30,31)(H,23,24,25)/t19-,21-,22-,25-;17-,19-,20-,23-;15-,17-,18-,21-;14-,16-,17-,20-;13-,15-,16-,19-;12-,14-,15-,18-/m111111/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 3870.01 g/mol, XLogP of 18.27, 78 rotatable bonds, 21 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 158375846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).