[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid

C199H284Cl10N60O73P10 — CID 163487276

IUPAC[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2)C(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1.O=C(CP(=O)(O)O)N(CC1CC1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(CCO)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(Cc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C=O
InChIInChI=1S/C24H30ClN6O7P.C22H32ClN6O7P.C21H30ClN6O7P.2C20H30ClN6O7P.C19H28ClN6O8P.C19H28ClN6O7P.2C18H26ClN6O7P.C17H24ClN6O7P.CO2/c25-24-28-21(27-15-8-4-5-9-15)18-22(29-24)31(13-26-18)23-20(34)19(33)16(38-23)11-30(17(32)12-39(35,36)37)10-14-6-2-1-3-7-14;1-27(13-4-2-3-5-13)19-16-20(26-22(23)25-19)29(11-24-16)21-18(32)17(31)14(36-21)9-28(8-12-6-7-12)15(30)10-37(33,34)35;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)28(10-23-15)20-17(31)16(30)13(35-20)8-27(7-11-5-6-11)14(29)9-36(32,33)34;1-10(2)26(13(28)8-35(31,32)33)7-12-15(29)16(30)19(34-12)27-9-22-14-17(23-11-5-3-4-6-11)24-20(21)25-18(14)27;1-3-26(13(28)9-35(31,32)33)8-12-15(29)16(30)19(34-12)27-10-22-14-17(23-20(21)24-18(14)27)25(2)11-6-4-5-7-11;20-19-23-16(22-10-3-1-2-4-10)13-17(24-19)26(9-21-13)18-15(30)14(29)11(34-18)7-25(5-6-27)12(28)8-35(31,32)33;1-2-25(12(27)8-34(30,31)32)7-11-14(28)15(29)18(33-11)26-9-21-13-16(22-10-5-3-4-6-10)23-19(20)24-17(13)26;2*1-24(11(26)7-33(29,30)31)6-10-13(27)14(28)17(32-10)25-8-20-12-15(21-9-4-2-3-5-9)22-18(19)23-16(12)25;18-17-22-14(21-8-3-1-2-4-8)11-15(23-17)24(7-20-11)16-13(27)12(26)9(31-16)5-19-10(25)6-32(28,29)30;2-1-3/h1-3,6-7,13,15-16,19-20,23,33-34H,4-5,8-12H2,(H,27,28,29)(H2,35,36,37);11-14,17-18,21,31-32H,2-10H2,1H3,(H2,33,34,35);10-13,16-17,20,30-31H,1-9H2,(H,24,25,26)(H2,32,33,34);9-12,15-16,19,29-30H,3-8H2,1-2H3,(H,23,24,25)(H2,31,32,33);10-12,15-16,19,29-30H,3-9H2,1-2H3,(H2,31,32,33);9-11,14-15,18,27,29-30H,1-8H2,(H,22,23,24)(H2,31,32,33);9-11,14-15,18,28-29H,2-8H2,1H3,(H,22,23,24)(H2,30,31,32);2*8-10,13-14,17,27-28H,2-7H2,1H3,(H,21,22,23)(H2,29,30,31);7-9,12-13,16,26-27H,1-6H2,(H,19,25)(H,21,22,23)(H2,28,29,30);/t16-,19-,20-,23-;14-,17-,18-,21-;13-,16-,17-,20-;2*12-,15-,16-,19-;2*11-,14-,15-,18-;2*10-,13-,14-,17-;9-,12-,13-,16-;/m1111111111./s1
InChIKeyCJPNHRIMSLVMHM-RYHVTKNPSA-N
MW5349.08 g/mol
LogP4.07
Rot. Bonds81

About [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid

[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid (PubChem CID 163487276) has the molecular formula C199H284Cl10N60O73P10 and a molecular weight of 5349.08 g/mol. Its IUPAC name is [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid
PubChem CID163487276
Molecular FormulaC199H284Cl10N60O73P10
Molecular Weight5349.08 g/mol
Exact Mass5341.46
IUPAC Name[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2)C(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1.O=C(CP(=O)(O)O)N(CC1CC1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(CCO)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(Cc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C=O
InChIInChI=1S/C24H30ClN6O7P.C22H32ClN6O7P.C21H30ClN6O7P.2C20H30ClN6O7P.C19H28ClN6O8P.C19H28ClN6O7P.2C18H26ClN6O7P.C17H24ClN6O7P.CO2/c25-24-28-21(27-15-8-4-5-9-15)18-22(29-24)31(13-26-18)23-20(34)19(33)16(38-23)11-30(17(32)12-39(35,36)37)10-14-6-2-1-3-7-14;1-27(13-4-2-3-5-13)19-16-20(26-22(23)25-19)29(11-24-16)21-18(32)17(31)14(36-21)9-28(8-12-6-7-12)15(30)10-37(33,34)35;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)28(10-23-15)20-17(31)16(30)13(35-20)8-27(7-11-5-6-11)14(29)9-36(32,33)34;1-10(2)26(13(28)8-35(31,32)33)7-12-15(29)16(30)19(34-12)27-9-22-14-17(23-11-5-3-4-6-11)24-20(21)25-18(14)27;1-3-26(13(28)9-35(31,32)33)8-12-15(29)16(30)19(34-12)27-10-22-14-17(23-20(21)24-18(14)27)25(2)11-6-4-5-7-11;20-19-23-16(22-10-3-1-2-4-10)13-17(24-19)26(9-21-13)18-15(30)14(29)11(34-18)7-25(5-6-27)12(28)8-35(31,32)33;1-2-25(12(27)8-34(30,31)32)7-11-14(28)15(29)18(33-11)26-9-21-13-16(22-10-5-3-4-6-10)23-19(20)24-17(13)26;2*1-24(11(26)7-33(29,30)31)6-10-13(27)14(28)17(32-10)25-8-20-12-15(21-9-4-2-3-5-9)22-18(19)23-16(12)25;18-17-22-14(21-8-3-1-2-4-8)11-15(23-17)24(7-20-11)16-13(27)12(26)9(31-16)5-19-10(25)6-32(28,29)30;2-1-3/h1-3,6-7,13,15-16,19-20,23,33-34H,4-5,8-12H2,(H,27,28,29)(H2,35,36,37);11-14,17-18,21,31-32H,2-10H2,1H3,(H2,33,34,35);10-13,16-17,20,30-31H,1-9H2,(H,24,25,26)(H2,32,33,34);9-12,15-16,19,29-30H,3-8H2,1-2H3,(H,23,24,25)(H2,31,32,33);10-12,15-16,19,29-30H,3-9H2,1-2H3,(H2,31,32,33);9-11,14-15,18,27,29-30H,1-8H2,(H,22,23,24)(H2,31,32,33);9-11,14-15,18,28-29H,2-8H2,1H3,(H,22,23,24)(H2,30,31,32);2*8-10,13-14,17,27-28H,2-7H2,1H3,(H,21,22,23)(H2,29,30,31);7-9,12-13,16,26-27H,1-6H2,(H,19,25)(H,21,22,23)(H2,28,29,30);/t16-,19-,20-,23-;14-,17-,18-,21-;13-,16-,17-,20-;2*12-,15-,16-,19-;2*11-,14-,15-,18-;2*10-,13-,14-,17-;9-,12-,13-,16-;/m1111111111./s1
InChIKeyCJPNHRIMSLVMHM-RYHVTKNPSA-N
XLogP4.07
TPSA1877.18 Ų
H-Bond Donors50
H-Bond Acceptors103
Rotatable Bonds81
Heavy Atoms352
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005349.08
LogP ≤ 54.07
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 10103

Analyze [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid (CID 163487276) is [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(N(C)C4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CCN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)CP(=O)(O)O.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2)C(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)C1CCCC1.O=C(CP(=O)(O)O)N(CC1CC1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(CCO)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)N(Cc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=C=O.
What is the InChIKey of [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid?
The InChIKey is CJPNHRIMSLVMHM-RYHVTKNPSA-N. The full InChI is InChI=1S/C24H30ClN6O7P.C22H32ClN6O7P.C21H30ClN6O7P.2C20H30ClN6O7P.C19H28ClN6O8P.C19H28ClN6O7P.2C18H26ClN6O7P.C17H24ClN6O7P.CO2/c25-24-28-21(27-15-8-4-5-9-15)18-22(29-24)31(13-26-18)23-20(34)19(33)16(38-23)11-30(17(32)12-39(35,36)37)10-14-6-2-1-3-7-14;1-27(13-4-2-3-5-13)19-16-20(26-22(23)25-19)29(11-24-16)21-18(32)17(31)14(36-21)9-28(8-12-6-7-12)15(30)10-37(33,34)35;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)28(10-23-15)20-17(31)16(30)13(35-20)8-27(7-11-5-6-11)14(29)9-36(32,33)34;1-10(2)26(13(28)8-35(31,32)33)7-12-15(29)16(30)19(34-12)27-9-22-14-17(23-11-5-3-4-6-11)24-20(21)25-18(14)27;1-3-26(13(28)9-35(31,32)33)8-12-15(29)16(30)19(34-12)27-10-22-14-17(23-20(21)24-18(14)27)25(2)11-6-4-5-7-11;20-19-23-16(22-10-3-1-2-4-10)13-17(24-19)26(9-21-13)18-15(30)14(29)11(34-18)7-25(5-6-27)12(28)8-35(31,32)33;1-2-25(12(27)8-34(30,31)32)7-11-14(28)15(29)18(33-11)26-9-21-13-16(22-10-5-3-4-6-10)23-19(20)24-17(13)26;2*1-24(11(26)7-33(29,30)31)6-10-13(27)14(28)17(32-10)25-8-20-12-15(21-9-4-2-3-5-9)22-18(19)23-16(12)25;18-17-22-14(21-8-3-1-2-4-8)11-15(23-17)24(7-20-11)16-13(27)12(26)9(31-16)5-19-10(25)6-32(28,29)30;2-1-3/h1-3,6-7,13,15-16,19-20,23,33-34H,4-5,8-12H2,(H,27,28,29)(H2,35,36,37);11-14,17-18,21,31-32H,2-10H2,1H3,(H2,33,34,35);10-13,16-17,20,30-31H,1-9H2,(H,24,25,26)(H2,32,33,34);9-12,15-16,19,29-30H,3-8H2,1-2H3,(H,23,24,25)(H2,31,32,33);10-12,15-16,19,29-30H,3-9H2,1-2H3,(H2,31,32,33);9-11,14-15,18,27,29-30H,1-8H2,(H,22,23,24)(H2,31,32,33);9-11,14-15,18,28-29H,2-8H2,1H3,(H,22,23,24)(H2,30,31,32);2*8-10,13-14,17,27-28H,2-7H2,1H3,(H,21,22,23)(H2,29,30,31);7-9,12-13,16,26-27H,1-6H2,(H,19,25)(H,21,22,23)(H2,28,29,30);/t16-,19-,20-,23-;14-,17-,18-,21-;13-,16-,17-,20-;2*12-,15-,16-,19-;2*11-,14-,15-,18-;2*10-,13-,14-,17-;9-,12-,13-,16-;/m1111111111./s1.
What are the key properties of [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid?
[2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid has a molecular weight of 5349.08 g/mol, XLogP of 4.07, 81 rotatable bonds, 50 hydrogen bond donors, and 103 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]amino]-2-oxoethyl]phosphonic acid;carbon dioxide;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-oxoethyl]phosphonic acid;bis([2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]phosphonic acid);[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 163487276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).