2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

C58H74N13O13S2+ — CID 123736147

IUPAC2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)CC1OCc1cnnn1CCOCCOCCOCCNS(=O)(=O)Cc1cccc(S(=O)(=O)O)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C58H73N13O13S2/c59-38(12-13-45(60)58(72)73)28-40-29-46(57(83-40)70-34-64-50-55(61)62-33-63-56(50)70)82-31-39-30-65-67-71(39)19-21-80-23-25-81-24-22-79-20-14-66-85(74,75)32-37-6-1-11-47(86(76,77)78)48(37)49-43-26-35-7-2-15-68-17-4-9-41(51(35)68)53(43)84-54-42-10-5-18-69-16-3-8-36(52(42)69)27-44(49)54/h1,6,11,26-27,30,33-34,38,40,45-46,57,66H,2-5,7-10,12-25,28-29,31-32,59-60H2,(H3-,61,62,63,72,73,76,77,78)/p+1
InChIKeyVOFGTSGYCHAXNP-UHFFFAOYSA-O
MW1225.44 g/mol
LogP1.63
Rot. Bonds27

About 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (PubChem CID 123736147) has the molecular formula C58H74N13O13S2+ and a molecular weight of 1225.44 g/mol. Its IUPAC name is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
PubChem CID123736147
Molecular FormulaC58H74N13O13S2+
Molecular Weight1225.44 g/mol
Exact Mass1224.50
IUPAC Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)CC1OCc1cnnn1CCOCCOCCOCCNS(=O)(=O)Cc1cccc(S(=O)(=O)O)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C58H73N13O13S2/c59-38(12-13-45(60)58(72)73)28-40-29-46(57(83-40)70-34-64-50-55(61)62-33-63-56(50)70)82-31-39-30-65-67-71(39)19-21-80-23-25-81-24-22-79-20-14-66-85(74,75)32-37-6-1-11-47(86(76,77)78)48(37)49-43-26-35-7-2-15-68-17-4-9-41(51(35)68)53(43)84-54-42-10-5-18-69-16-3-8-36(52(42)69)27-44(49)54/h1,6,11,26-27,30,33-34,38,40,45-46,57,66H,2-5,7-10,12-25,28-29,31-32,59-60H2,(H3-,61,62,63,72,73,76,77,78)/p+1
InChIKeyVOFGTSGYCHAXNP-UHFFFAOYSA-O
XLogP1.63
TPSA351.84 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.44
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (CID 123736147) is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.
What is the SMILES notation for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The canonical SMILES for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is Nc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)CC1OCc1cnnn1CCOCCOCCOCCNS(=O)(=O)Cc1cccc(S(=O)(=O)O)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The InChIKey is VOFGTSGYCHAXNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H73N13O13S2/c59-38(12-13-45(60)58(72)73)28-40-29-46(57(83-40)70-34-64-50-55(61)62-33-63-56(50)70)82-31-39-30-65-67-71(39)19-21-80-23-25-81-24-22-79-20-14-66-85(74,75)32-37-6-1-11-47(86(76,77)78)48(37)49-43-26-35-7-2-15-68-17-4-9-41(51(35)68)53(43)84-54-42-10-5-18-69-16-3-8-36(52(42)69)27-44(49)54/h1,6,11,26-27,30,33-34,38,40,45-46,57,66H,2-5,7-10,12-25,28-29,31-32,59-60H2,(H3-,61,62,63,72,73,76,77,78)/p+1.
What are the key properties of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 1225.44 g/mol, XLogP of 1.63, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-[[3-[2-[2-[2-[2-[[2-(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-heptaen-16-yl)-3-sulfophenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 123736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).