(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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)

C174H231N33O39S6 — CID 157124671

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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(CC[C@H](N)C(=O)O)C(=O)[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(=O)[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(=O)[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-].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/3C31H31N2O.C27H45N9O9S.C26H43N9O9S.C25H41N9O9S.3CH4O3S/c3*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;1-15(2)35(12-9-16(28)26(41)42)24(40)21-19(38)20(39)25(45-21)36-14-32-18-22(29)33-27(34-23(18)36)31-11-10-30-17(37)8-6-4-5-7-13-46(3,43)44;1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43;1-33(11-8-14(26)24(39)40)22(38)19-17(36)18(37)23(43-19)34-13-30-16-20(27)31-25(32-21(16)34)29-10-9-28-15(35)7-5-3-4-6-12-44(2,41)42;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;14-16,19-21,25,38-39H,4-13,28H2,1-3H3,(H,30,37)(H,41,42)(H3,29,31,33,34);14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33);13-14,17-19,23,36-37H,3-12,26H2,1-2H3,(H,28,35)(H,39,40)(H3,27,29,31,32);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;16-,19-,20+,21-,25+;15-,18-,19+,20-,24+;14-,17-,18+,19-,23+;;;/m...000.../s1
InChIKeyGKVZLQDHOYDANT-YYNJZSOTSA-K
MW3601.36 g/mol
LogP4.45
Rot. Bonds56

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 157124671) has the molecular formula C174H231N33O39S6 and a molecular weight of 3601.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 CID157124671
Molecular FormulaC174H231N33O39S6
Molecular Weight3601.36 g/mol
Exact Mass3598.54
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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(CC[C@H](N)C(=O)O)C(=O)[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(=O)[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(=O)[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-].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/3C31H31N2O.C27H45N9O9S.C26H43N9O9S.C25H41N9O9S.3CH4O3S/c3*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;1-15(2)35(12-9-16(28)26(41)42)24(40)21-19(38)20(39)25(45-21)36-14-32-18-22(29)33-27(34-23(18)36)31-11-10-30-17(37)8-6-4-5-7-13-46(3,43)44;1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43;1-33(11-8-14(26)24(39)40)22(38)19-17(36)18(37)23(43-19)34-13-30-16-20(27)31-25(32-21(16)34)29-10-9-28-15(35)7-5-3-4-6-12-44(2,41)42;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;14-16,19-21,25,38-39H,4-13,28H2,1-3H3,(H,30,37)(H,41,42)(H3,29,31,33,34);14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33);13-14,17-19,23,36-37H,3-12,26H2,1-2H3,(H,28,35)(H,39,40)(H3,27,29,31,32);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;16-,19-,20+,21-,25+;15-,18-,19+,20-,24+;14-,17-,18+,19-,23+;;;/m...000.../s1
InChIKeyGKVZLQDHOYDANT-YYNJZSOTSA-K
XLogP4.45
TPSA1052.67 Ų
H-Bond Donors21
H-Bond Acceptors60
Rotatable Bonds56
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003601.36
LogP ≤ 54.45
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1060

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 157124671) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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(CC[C@H](N)C(=O)O)C(=O)[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(=O)[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(=O)[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-].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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 GKVZLQDHOYDANT-YYNJZSOTSA-K. The full InChI is InChI=1S/3C31H31N2O.C27H45N9O9S.C26H43N9O9S.C25H41N9O9S.3CH4O3S/c3*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;1-15(2)35(12-9-16(28)26(41)42)24(40)21-19(38)20(39)25(45-21)36-14-32-18-22(29)33-27(34-23(18)36)31-11-10-30-17(37)8-6-4-5-7-13-46(3,43)44;1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43;1-33(11-8-14(26)24(39)40)22(38)19-17(36)18(37)23(43-19)34-13-30-16-20(27)31-25(32-21(16)34)29-10-9-28-15(35)7-5-3-4-6-12-44(2,41)42;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;14-16,19-21,25,38-39H,4-13,28H2,1-3H3,(H,30,37)(H,41,42)(H3,29,31,33,34);14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33);13-14,17-19,23,36-37H,3-12,26H2,1-2H3,(H,28,35)(H,39,40)(H3,27,29,31,32);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;16-,19-,20+,21-,25+;15-,18-,19+,20-,24+;14-,17-,18+,19-,23+;;;/m...000.../s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 3601.36 g/mol, XLogP of 4.45, 56 rotatable bonds, 21 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-methylamino]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-propan-2-ylamino]butanoic acid;methanesulfonate;tris(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 157124671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).