[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C123H160Cl6F4N36O48P12S — CID 159252277

IUPAC[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H33ClN6O8P2.C22H29ClN6O8P2S.C22H29ClN6O8P2.C19H22ClF3N6O8P2.C19H25ClN6O8P2.C18H22ClFN6O8P2/c1-13(2)7-8-18-26-22(25-10-14-5-3-4-6-16(14)24)19-23(27-18)30(29-28-19)17-9-15(20(31)21(17)32)11-38-40(36,37)12-39(33,34)35;23-15-4-2-1-3-13(15)8-24-20-17-21(26-22(25-20)40-10-12-5-6-12)29(28-27-17)16-7-14(18(30)19(16)31)9-37-39(35,36)11-38(32,33)34;23-15-4-2-1-3-13(15)9-24-21-18-22(26-17(25-21)7-12-5-6-12)29(28-27-18)16-8-14(19(30)20(16)31)10-37-39(35,36)11-38(32,33)34;20-11-4-2-1-3-9(11)6-24-16-13-17(26-18(25-16)19(21,22)23)29(28-27-13)12-5-10(14(30)15(12)31)7-37-39(35,36)8-38(32,33)34;1-10-22-18(21-7-11-4-2-3-5-13(11)20)15-19(23-10)26(25-24-15)14-6-12(16(27)17(14)28)8-34-36(32,33)9-35(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/h3-6,13,15,17,20-21,31-32H,7-12H2,1-2H3,(H,36,37)(H,25,26,27)(H2,33,34,35);1-4,12,14,16,18-19,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,12,14,16,19-20,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34);2-5,12,14,16-17,27-28H,6-9H2,1H3,(H,32,33)(H,21,22,23)(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)/t15-,17-,20-,21+;14-,16-,18-,19+;14-,16-,19-,20+;10-,12-,14-,15+;12-,14-,16-,17+;10-,12-,14-,15+/m111111/s1
InChIKeyKVLHQQMDAZBGGO-GHDYCMSQSA-N
MW3603.30 g/mol
LogP12.15
Rot. Bonds62

About [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 159252277) has the molecular formula C123H160Cl6F4N36O48P12S and a molecular weight of 3603.30 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID159252277
Molecular FormulaC123H160Cl6F4N36O48P12S
Molecular Weight3603.30 g/mol
Exact Mass3598.58
IUPAC Name[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H33ClN6O8P2.C22H29ClN6O8P2S.C22H29ClN6O8P2.C19H22ClF3N6O8P2.C19H25ClN6O8P2.C18H22ClFN6O8P2/c1-13(2)7-8-18-26-22(25-10-14-5-3-4-6-16(14)24)19-23(27-18)30(29-28-19)17-9-15(20(31)21(17)32)11-38-40(36,37)12-39(33,34)35;23-15-4-2-1-3-13(15)8-24-20-17-21(26-22(25-20)40-10-12-5-6-12)29(28-27-17)16-7-14(18(30)19(16)31)9-37-39(35,36)11-38(32,33)34;23-15-4-2-1-3-13(15)9-24-21-18-22(26-17(25-21)7-12-5-6-12)29(28-27-18)16-8-14(19(30)20(16)31)10-37-39(35,36)11-38(32,33)34;20-11-4-2-1-3-9(11)6-24-16-13-17(26-18(25-16)19(21,22)23)29(28-27-13)12-5-10(14(30)15(12)31)7-37-39(35,36)8-38(32,33)34;1-10-22-18(21-7-11-4-2-3-5-13(11)20)15-19(23-10)26(25-24-15)14-6-12(16(27)17(14)28)8-34-36(32,33)9-35(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/h3-6,13,15,17,20-21,31-32H,7-12H2,1-2H3,(H,36,37)(H,25,26,27)(H2,33,34,35);1-4,12,14,16,18-19,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,12,14,16,19-20,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34);2-5,12,14,16-17,27-28H,6-9H2,1H3,(H,32,33)(H,21,22,23)(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)/t15-,17-,20-,21+;14-,16-,18-,19+;14-,16-,19-,20+;10-,12-,14-,15+;12-,14-,16-,17+;10-,12-,14-,15+/m111111/s1
InChIKeyKVLHQQMDAZBGGO-GHDYCMSQSA-N
XLogP12.15
TPSA1278.24 Ų
H-Bond Donors36
H-Bond Acceptors67
Rotatable Bonds62
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003603.30
LogP ≤ 512.15
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1067

Analyze [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 159252277) is [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is KVLHQQMDAZBGGO-GHDYCMSQSA-N. The full InChI is InChI=1S/C23H33ClN6O8P2.C22H29ClN6O8P2S.C22H29ClN6O8P2.C19H22ClF3N6O8P2.C19H25ClN6O8P2.C18H22ClFN6O8P2/c1-13(2)7-8-18-26-22(25-10-14-5-3-4-6-16(14)24)19-23(27-18)30(29-28-19)17-9-15(20(31)21(17)32)11-38-40(36,37)12-39(33,34)35;23-15-4-2-1-3-13(15)8-24-20-17-21(26-22(25-20)40-10-12-5-6-12)29(28-27-17)16-7-14(18(30)19(16)31)9-37-39(35,36)11-38(32,33)34;23-15-4-2-1-3-13(15)9-24-21-18-22(26-17(25-21)7-12-5-6-12)29(28-27-18)16-8-14(19(30)20(16)31)10-37-39(35,36)11-38(32,33)34;20-11-4-2-1-3-9(11)6-24-16-13-17(26-18(25-16)19(21,22)23)29(28-27-13)12-5-10(14(30)15(12)31)7-37-39(35,36)8-38(32,33)34;1-10-22-18(21-7-11-4-2-3-5-13(11)20)15-19(23-10)26(25-24-15)14-6-12(16(27)17(14)28)8-34-36(32,33)9-35(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/h3-6,13,15,17,20-21,31-32H,7-12H2,1-2H3,(H,36,37)(H,25,26,27)(H2,33,34,35);1-4,12,14,16,18-19,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,12,14,16,19-20,30-31H,5-11H2,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34);2-5,12,14,16-17,27-28H,6-9H2,1H3,(H,32,33)(H,21,22,23)(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)/t15-,17-,20-,21+;14-,16-,18-,19+;14-,16-,19-,20+;10-,12-,14-,15+;12-,14-,16-,17+;10-,12-,14-,15+/m111111/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 3603.30 g/mol, XLogP of 12.15, 62 rotatable bonds, 36 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 159252277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).