[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid

C105H136Cl8F2N36O52P12 — CID 159775116

IUPAC[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.Cc1nc(N)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NC[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H27ClN6O9P2.C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2.C16H25ClN6O9P2.C12H20N6O8P2/c1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;2*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31;17-16-19-14(18-4-8-1-2-31-5-8)11-15(20-16)23(22-21-11)10-3-9(12(24)13(10)25)6-32-34(29,30)7-33(26,27)28;1-5-14-11(13)8-12(15-5)18(17-16-8)7-2-6(9(19)10(7)20)3-26-28(24,25)4-27(21,22)23/h3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);8-10,12-13,24-25H,1-7H2,(H,29,30)(H,18,19,20)(H2,26,27,28);6-7,9-10,19-20H,2-4H2,1H3,(H,24,25)(H2,13,14,15)(H2,21,22,23)/t12-,13-,15-,16-,19-;2*10-,11-,13-,14-,17-;10-,12-,14-,15+;8-,9-,10-,12-,13+;6-,7-,9-,10+/m111111/s1
InChIKeyNGQCMJWDUNRVCX-RWTDGALKSA-N
MW3427.75 g/mol
LogP5.73
Rot. Bonds48

About [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid

[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 159775116) has the molecular formula C105H136Cl8F2N36O52P12 and a molecular weight of 3427.75 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID159775116
Molecular FormulaC105H136Cl8F2N36O52P12
Molecular Weight3427.75 g/mol
Exact Mass3422.34
IUPAC Name[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.Cc1nc(N)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NC[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H27ClN6O9P2.C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2.C16H25ClN6O9P2.C12H20N6O8P2/c1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;2*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31;17-16-19-14(18-4-8-1-2-31-5-8)11-15(20-16)23(22-21-11)10-3-9(12(24)13(10)25)6-32-34(29,30)7-33(26,27)28;1-5-14-11(13)8-12(15-5)18(17-16-8)7-2-6(9(19)10(7)20)3-26-28(24,25)4-27(21,22)23/h3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);8-10,12-13,24-25H,1-7H2,(H,29,30)(H,18,19,20)(H2,26,27,28);6-7,9-10,19-20H,2-4H2,1H3,(H,24,25)(H2,13,14,15)(H2,21,22,23)/t12-,13-,15-,16-,19-;2*10-,11-,13-,14-,17-;10-,12-,14-,15+;8-,9-,10-,12-,13+;6-,7-,9-,10+/m111111/s1
InChIKeyNGQCMJWDUNRVCX-RWTDGALKSA-N
XLogP5.73
TPSA1329.15 Ų
H-Bond Donors36
H-Bond Acceptors70
Rotatable Bonds48
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003427.75
LogP ≤ 55.73
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1070

Analyze [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid (CID 159775116) is [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.Cc1nc(N)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NC[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is NGQCMJWDUNRVCX-RWTDGALKSA-N. The full InChI is InChI=1S/C21H27ClN6O9P2.C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2.C16H25ClN6O9P2.C12H20N6O8P2/c1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;2*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31;17-16-19-14(18-4-8-1-2-31-5-8)11-15(20-16)23(22-21-11)10-3-9(12(24)13(10)25)6-32-34(29,30)7-33(26,27)28;1-5-14-11(13)8-12(15-5)18(17-16-8)7-2-6(9(19)10(7)20)3-26-28(24,25)4-27(21,22)23/h3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);8-10,12-13,24-25H,1-7H2,(H,29,30)(H,18,19,20)(H2,26,27,28);6-7,9-10,19-20H,2-4H2,1H3,(H,24,25)(H2,13,14,15)(H2,21,22,23)/t12-,13-,15-,16-,19-;2*10-,11-,13-,14-,17-;10-,12-,14-,15+;8-,9-,10-,12-,13+;6-,7-,9-,10+/m111111/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid?
[[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3427.75 g/mol, XLogP of 5.73, 48 rotatable bonds, 36 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-(7-amino-5-methyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(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-hydroxyphosphoryl]-difluoromethyl]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-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(3R)-oxolan-3-yl]methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 159775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).