(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)

C230H313N43O46S8 — CID 158449591

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
SMILESCC(C)N(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1
InChIInChI=1S/4C31H31N2O.C27H47N9O8S.C26H45N9O8S.C25H43N9O8S.C24H42N8O6S.4CH4O3S/c4*1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31;1-16(2)35(12-9-17(28)26(40)41)14-18-21(38)22(39)25(44-18)36-15-32-20-23(29)33-27(34-24(20)36)31-11-10-30-19(37)8-6-4-5-7-13-45(3,42)43;1-3-34(12-9-16(27)25(39)40)14-17-20(37)21(38)24(43-17)35-15-31-19-22(28)32-26(33-23(19)35)30-11-10-29-18(36)8-6-4-5-7-13-44(2,41)42;1-33(11-8-15(26)24(38)39)13-16-19(36)20(37)23(42-16)34-14-30-18-21(27)31-25(32-22(18)34)29-10-9-28-17(35)7-5-3-4-6-12-43(2,40)41;1-15(2)31(3)13-16-19(34)20(35)23(38-16)32-14-28-18-21(25)29-24(30-22(18)32)27-11-10-26-17(33)9-7-5-6-8-12-39(4,36)37;4*1-5(2,3)4/h4*1-3,8-9,18-19H,4-7,10-17H2;15-18,21-22,25,38-39H,4-14,28H2,1-3H3,(H,30,37)(H,40,41)(H3,29,31,33,34);15-17,20-21,24,37-38H,3-14,27H2,1-2H3,(H,29,36)(H,39,40)(H3,28,30,32,33);14-16,19-20,23,36-37H,3-13,26H2,1-2H3,(H,28,35)(H,38,39)(H3,27,29,31,32);14-16,19-20,23,34-35H,5-13H2,1-4H3,(H,26,33)(H3,25,27,29,30);4*1H3,(H,2,3,4)/q4*+1;;;;;;;;/p-4/t;;;;17-,18+,21+,22+,25+;16-,17+,20+,21+,24+;15-,16+,19+,20+,23+;16-,19-,20-,23-;;;;/m....0001..../s1
InChIKeyCJHSMYBMARTNIB-NOGKXOALSA-J
MW4672.83 g/mol
LogP9.05
Rot. Bonds75

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) (PubChem CID 158449591) has the molecular formula C230H313N43O46S8 and a molecular weight of 4672.83 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene).

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
PubChem CID158449591
Molecular FormulaC230H313N43O46S8
Molecular Weight4672.83 g/mol
Exact Mass4669.12
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
SMILESCC(C)N(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1
InChIInChI=1S/4C31H31N2O.C27H47N9O8S.C26H45N9O8S.C25H43N9O8S.C24H42N8O6S.4CH4O3S/c4*1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31;1-16(2)35(12-9-17(28)26(40)41)14-18-21(38)22(39)25(44-18)36-15-32-20-23(29)33-27(34-24(20)36)31-11-10-30-19(37)8-6-4-5-7-13-45(3,42)43;1-3-34(12-9-16(27)25(39)40)14-17-20(37)21(38)24(43-17)35-15-31-19-22(28)32-26(33-23(19)35)30-11-10-29-18(36)8-6-4-5-7-13-44(2,41)42;1-33(11-8-15(26)24(38)39)13-16-19(36)20(37)23(42-16)34-14-30-18-21(27)31-25(32-22(18)34)29-10-9-28-17(35)7-5-3-4-6-12-43(2,40)41;1-15(2)31(3)13-16-19(34)20(35)23(38-16)32-14-28-18-21(25)29-24(30-22(18)32)27-11-10-26-17(33)9-7-5-6-8-12-39(4,36)37;4*1-5(2,3)4/h4*1-3,8-9,18-19H,4-7,10-17H2;15-18,21-22,25,38-39H,4-14,28H2,1-3H3,(H,30,37)(H,40,41)(H3,29,31,33,34);15-17,20-21,24,37-38H,3-14,27H2,1-2H3,(H,29,36)(H,39,40)(H3,28,30,32,33);14-16,19-20,23,36-37H,3-13,26H2,1-2H3,(H,28,35)(H,38,39)(H3,27,29,31,32);14-16,19-20,23,34-35H,5-13H2,1-4H3,(H,26,33)(H3,25,27,29,30);4*1H3,(H,2,3,4)/q4*+1;;;;;;;;/p-4/t;;;;17-,18+,21+,22+,25+;16-,17+,20+,21+,24+;15-,16+,19+,20+,23+;16-,19-,20-,23-;;;;/m....0001..../s1
InChIKeyCJHSMYBMARTNIB-NOGKXOALSA-J
XLogP9.05
TPSA1271.96 Ų
H-Bond Donors26
H-Bond Acceptors78
Rotatable Bonds75
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004672.83
LogP ≤ 59.05
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1078

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) (CID 158449591) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene).
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) is CC(C)N(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CC(C)N(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?
The InChIKey is CJHSMYBMARTNIB-NOGKXOALSA-J. The full InChI is InChI=1S/4C31H31N2O.C27H47N9O8S.C26H45N9O8S.C25H43N9O8S.C24H42N8O6S.4CH4O3S/c4*1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31;1-16(2)35(12-9-17(28)26(40)41)14-18-21(38)22(39)25(44-18)36-15-32-20-23(29)33-27(34-24(20)36)31-11-10-30-19(37)8-6-4-5-7-13-45(3,42)43;1-3-34(12-9-16(27)25(39)40)14-17-20(37)21(38)24(43-17)35-15-31-19-22(28)32-26(33-23(19)35)30-11-10-29-18(36)8-6-4-5-7-13-44(2,41)42;1-33(11-8-15(26)24(38)39)13-16-19(36)20(37)23(42-16)34-14-30-18-21(27)31-25(32-22(18)34)29-10-9-28-17(35)7-5-3-4-6-12-43(2,40)41;1-15(2)31(3)13-16-19(34)20(35)23(38-16)32-14-28-18-21(25)29-24(30-22(18)32)27-11-10-26-17(33)9-7-5-6-8-12-39(4,36)37;4*1-5(2,3)4/h4*1-3,8-9,18-19H,4-7,10-17H2;15-18,21-22,25,38-39H,4-14,28H2,1-3H3,(H,30,37)(H,40,41)(H3,29,31,33,34);15-17,20-21,24,37-38H,3-14,27H2,1-2H3,(H,29,36)(H,39,40)(H3,28,30,32,33);14-16,19-20,23,36-37H,3-13,26H2,1-2H3,(H,28,35)(H,38,39)(H3,27,29,31,32);14-16,19-20,23,34-35H,5-13H2,1-4H3,(H,26,33)(H3,25,27,29,30);4*1H3,(H,2,3,4)/q4*+1;;;;;;;;/p-4/t;;;;17-,18+,21+,22+,25+;16-,17+,20+,21+,24+;15-,16+,19+,20+,23+;16-,19-,20-,23-;;;;/m....0001..../s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) has a molecular weight of 4672.83 g/mol, XLogP of 9.05, 75 rotatable bonds, 26 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid;(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]butanoic acid;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propan-2-yl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tetrakis(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) is sourced from PubChem (CID 158449591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).