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

C111H133Cl14F3N36O47P12 — CID 159200403

IUPAC[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)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]1F.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/C20H26Cl2N6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2.C18H22Cl2N6O8P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-19(29)11(8-35-37(33,34)9-36(30,31)32)6-13(15(19)28)27-17-14(25-26-27)16(23-18(21)24-17)22-7-10-4-2-3-5-12(10)20;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31;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/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13,15,28-29H,6-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t11-,13-,15-,16+;11-,13-,15+,19-;2*9-,11-,13-,14+;10-,12-,13-,15+;10-,12-,14+,15+/m111111/s1
InChIKeyKPFBRKLJRSMXQS-ZQOHBHINSA-N
MW3648.51 g/mol
LogP14.43
Rot. Bonds54

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

[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 159200403) has the molecular formula C111H133Cl14F3N36O47P12 and a molecular weight of 3648.51 g/mol. Its IUPAC name is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID159200403
Molecular FormulaC111H133Cl14F3N36O47P12
Molecular Weight3648.51 g/mol
Exact Mass3640.16
IUPAC Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)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]1F.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/C20H26Cl2N6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2.C18H22Cl2N6O8P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-19(29)11(8-35-37(33,34)9-36(30,31)32)6-13(15(19)28)27-17-14(25-26-27)16(23-18(21)24-17)22-7-10-4-2-3-5-12(10)20;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31;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/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13,15,28-29H,6-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t11-,13-,15-,16+;11-,13-,15+,19-;2*9-,11-,13-,14+;10-,12-,13-,15+;10-,12-,14+,15+/m111111/s1
InChIKeyKPFBRKLJRSMXQS-ZQOHBHINSA-N
XLogP14.43
TPSA1258.01 Ų
H-Bond Donors35
H-Bond Acceptors65
Rotatable Bonds54
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003648.51
LogP ≤ 514.43
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1065

Analyze [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 159200403) is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)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]1F.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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is KPFBRKLJRSMXQS-ZQOHBHINSA-N. The full InChI is InChI=1S/C20H26Cl2N6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2.C18H22Cl2N6O8P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-19(29)11(8-35-37(33,34)9-36(30,31)32)6-13(15(19)28)27-17-14(25-26-27)16(23-18(21)24-17)22-7-10-4-2-3-5-12(10)20;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31;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/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13,15,28-29H,6-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t11-,13-,15-,16+;11-,13-,15+,19-;2*9-,11-,13-,14+;10-,12-,13-,15+;10-,12-,14+,15+/m111111/s1.
What are the key properties of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3648.51 g/mol, XLogP of 14.43, 54 rotatable bonds, 35 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[(1R,2S,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-2-methylcyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 159200403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).