(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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)

C159H204N30O33S6 — CID 157295326

IUPAC(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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)
SMILESCN(C)C(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn(C3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.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.C22H36N8O7S.C21H34N8O7S.C20H32N8O7S.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;1-29(2)20(34)17-15(32)16(33)21(37-17)30-12-26-14-18(23)27-22(28-19(14)30)25-10-9-24-13(31)8-6-4-5-7-11-38(3,35)36;1-23-19(33)16-14(31)15(32)20(36-16)29-11-26-13-17(22)27-21(28-18(13)29)25-9-8-24-12(30)7-5-3-4-6-10-37(2,34)35;1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;12,15-17,21,32-33H,4-11H2,1-3H3,(H,24,31)(H3,23,25,27,28);11,14-16,20,31-32H,3-10H2,1-2H3,(H,23,33)(H,24,30)(H3,22,25,27,28);10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;15-,16+,17-,21?;14-,15+,16-,20?;13-,14+,15-,19?;;;/m...000.../s1
InChIKeyOIVLKESKUNPRTN-UKYWWJCSSA-K
MW3255.96 g/mol
LogP4.82
Rot. Bonds42

About (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 157295326) has the molecular formula C159H204N30O33S6 and a molecular weight of 3255.96 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 CID157295326
Molecular FormulaC159H204N30O33S6
Molecular Weight3255.96 g/mol
Exact Mass3253.35
IUPAC Name(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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)
SMILESCN(C)C(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn(C3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.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.C22H36N8O7S.C21H34N8O7S.C20H32N8O7S.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;1-29(2)20(34)17-15(32)16(33)21(37-17)30-12-26-14-18(23)27-22(28-19(14)30)25-10-9-24-13(31)8-6-4-5-7-11-38(3,35)36;1-23-19(33)16-14(31)15(32)20(36-16)29-11-26-13-17(22)27-21(28-18(13)29)25-9-8-24-12(30)7-5-3-4-6-10-37(2,34)35;1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;12,15-17,21,32-33H,4-11H2,1-3H3,(H,24,31)(H3,23,25,27,28);11,14-16,20,31-32H,3-10H2,1-2H3,(H,23,33)(H,24,30)(H3,22,25,27,28);10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;15-,16+,17-,21?;14-,15+,16-,20?;13-,14+,15-,19?;;;/m...000.../s1
InChIKeyOIVLKESKUNPRTN-UKYWWJCSSA-K
XLogP4.82
TPSA894.28 Ų
H-Bond Donors17
H-Bond Acceptors54
Rotatable Bonds42
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003255.96
LogP ≤ 54.82
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 157295326) is (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 CN(C)C(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn(C3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 OIVLKESKUNPRTN-UKYWWJCSSA-K. The full InChI is InChI=1S/3C31H31N2O.C22H36N8O7S.C21H34N8O7S.C20H32N8O7S.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;1-29(2)20(34)17-15(32)16(33)21(37-17)30-12-26-14-18(23)27-22(28-19(14)30)25-10-9-24-13(31)8-6-4-5-7-11-38(3,35)36;1-23-19(33)16-14(31)15(32)20(36-16)29-11-26-13-17(22)27-21(28-18(13)29)25-9-8-24-12(30)7-5-3-4-6-10-37(2,34)35;1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;12,15-17,21,32-33H,4-11H2,1-3H3,(H,24,31)(H3,23,25,27,28);11,14-16,20,31-32H,3-10H2,1-2H3,(H,23,33)(H,24,30)(H3,22,25,27,28);10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;15-,16+,17-,21?;14-,15+,16-,20?;13-,14+,15-,19?;;;/m...000.../s1.
What are the key properties of (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 3255.96 g/mol, XLogP of 4.82, 42 rotatable bonds, 17 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide;(2S,3S,4R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide;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 157295326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).