[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

C123H176Cl6N32O48P6 — CID 158938858

IUPAC[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOCC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@H](OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/2C22H28ClN6O8P.C22H33ClN5O8P.C20H31ClN5O8P.C19H29ClN5O8P.C18H27ClN5O8P/c2*1-22(10-35-2,38(32,33)34)36-9-14-16(30)17(31)20(37-14)29-19-15(27-28-29)18(25-21(23)26-19)24-13-8-7-11-5-3-4-6-12(11)13;1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13;1-3-32-10-20(2,35(29,30)31)33-9-13-14(27)15(28)18(34-13)26-17-12(8-22-26)16(24-19(21)25-17)23-11-6-4-5-7-11;1-19(8-31-2,34(28,29)30)32-7-11-13(26)14(27)17(33-11)25-9-21-12-15(22-10-5-3-4-6-10)23-18(20)24-16(12)25;1-30-8-13(33(27,28)29)31-7-11-15(25)16(26)18(32-11)24-17-14(22-23-24)10(6-12(19)21-17)20-9-4-2-3-5-9/h2*3-6,13-14,16-17,20,30-31H,7-10H2,1-2H3,(H,24,25,26)(H2,32,33,34);8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33);8,11,13-15,18,27-28H,3-7,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);9-11,13-14,17,26-27H,3-8H2,1-2H3,(H,22,23,24)(H2,28,29,30);6,9,11,13,15-16,18,25-26H,2-5,7-8H2,1H3,(H,20,21)(H2,27,28,29)/t13-,14-,16-,17-,20+,22?;13-,14-,16-,17-,20-,22?;15-,16-,17-,20-,22?;13-,14-,15-,18-,20?;11-,13-,14-,17-,19?;11-,13-,15-,16-,18-/m111111/s1
InChIKeyJJZPOJQTXLPBJB-VSISAFOUSA-N
MW3269.50 g/mol
LogP7.12
Rot. Bonds57

About [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (PubChem CID 158938858) has the molecular formula C123H176Cl6N32O48P6 and a molecular weight of 3269.50 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
PubChem CID158938858
Molecular FormulaC123H176Cl6N32O48P6
Molecular Weight3269.50 g/mol
Exact Mass3264.89
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOCC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@H](OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/2C22H28ClN6O8P.C22H33ClN5O8P.C20H31ClN5O8P.C19H29ClN5O8P.C18H27ClN5O8P/c2*1-22(10-35-2,38(32,33)34)36-9-14-16(30)17(31)20(37-14)29-19-15(27-28-29)18(25-21(23)26-19)24-13-8-7-11-5-3-4-6-12(11)13;1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13;1-3-32-10-20(2,35(29,30)31)33-9-13-14(27)15(28)18(34-13)26-17-12(8-22-26)16(24-19(21)25-17)23-11-6-4-5-7-11;1-19(8-31-2,34(28,29)30)32-7-11-13(26)14(27)17(33-11)25-9-21-12-15(22-10-5-3-4-6-10)23-18(20)24-16(12)25;1-30-8-13(33(27,28)29)31-7-11-15(25)16(26)18(32-11)24-17-14(22-23-24)10(6-12(19)21-17)20-9-4-2-3-5-9/h2*3-6,13-14,16-17,20,30-31H,7-10H2,1-2H3,(H,24,25,26)(H2,32,33,34);8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33);8,11,13-15,18,27-28H,3-7,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);9-11,13-14,17,26-27H,3-8H2,1-2H3,(H,22,23,24)(H2,28,29,30);6,9,11,13,15-16,18,25-26H,2-5,7-8H2,1H3,(H,20,21)(H2,27,28,29)/t13-,14-,16-,17-,20+,22?;13-,14-,16-,17-,20-,22?;15-,16-,17-,20-,22?;13-,14-,15-,18-,20?;11-,13-,14-,17-,19?;11-,13-,15-,16-,18-/m111111/s1
InChIKeyJJZPOJQTXLPBJB-VSISAFOUSA-N
XLogP7.12
TPSA1113.64 Ų
H-Bond Donors30
H-Bond Acceptors68
Rotatable Bonds57
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003269.50
LogP ≤ 57.12
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1068

Analyze [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (CID 158938858) is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is CC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOCC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(C)(OC[C@H]1O[C@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@H](OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The InChIKey is JJZPOJQTXLPBJB-VSISAFOUSA-N. The full InChI is InChI=1S/2C22H28ClN6O8P.C22H33ClN5O8P.C20H31ClN5O8P.C19H29ClN5O8P.C18H27ClN5O8P/c2*1-22(10-35-2,38(32,33)34)36-9-14-16(30)17(31)20(37-14)29-19-15(27-28-29)18(25-21(23)26-19)24-13-8-7-11-5-3-4-6-12(11)13;1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13;1-3-32-10-20(2,35(29,30)31)33-9-13-14(27)15(28)18(34-13)26-17-12(8-22-26)16(24-19(21)25-17)23-11-6-4-5-7-11;1-19(8-31-2,34(28,29)30)32-7-11-13(26)14(27)17(33-11)25-9-21-12-15(22-10-5-3-4-6-10)23-18(20)24-16(12)25;1-30-8-13(33(27,28)29)31-7-11-15(25)16(26)18(32-11)24-17-14(22-23-24)10(6-12(19)21-17)20-9-4-2-3-5-9/h2*3-6,13-14,16-17,20,30-31H,7-10H2,1-2H3,(H,24,25,26)(H2,32,33,34);8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33);8,11,13-15,18,27-28H,3-7,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);9-11,13-14,17,26-27H,3-8H2,1-2H3,(H,22,23,24)(H2,28,29,30);6,9,11,13,15-16,18,25-26H,2-5,7-8H2,1H3,(H,20,21)(H2,27,28,29)/t13-,14-,16-,17-,20+,22?;13-,14-,16-,17-,20-,22?;15-,16-,17-,20-,22?;13-,14-,15-,18-,20?;11-,13-,14-,17-,19?;11-,13-,15-,16-,18-/m111111/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid has a molecular weight of 3269.50 g/mol, XLogP of 7.12, 57 rotatable bonds, 30 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxypropan-2-yl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 158938858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).