6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C69H96N11O18S2+ — CID 123864869

IUPAC6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(NC(=O)OC(C)(C)C)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(OCCNCCCOCCOCCOCCCNS(=O)(=O)Cc2cccc(S(=O)(=O)O)c2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)C1O
InChIInChI=1S/C69H95N11O18S2/c1-68(2,3)97-66(84)76-45(20-21-50(65(82)83)77-67(85)98-69(4,5)6)38-51-58(81)61(64(95-51)80-41-74-55-62(70)72-40-73-63(55)80)94-31-24-71-22-12-29-91-32-34-93-35-33-92-30-13-23-75-99(86,87)39-44-14-7-19-52(100(88,89)90)53(44)54-48-36-42-15-8-25-78-27-10-17-46(56(42)78)59(48)96-60-47-18-11-28-79-26-9-16-43(57(47)79)37-49(54)60/h7,14,19,36-37,40-41,45,50-51,58,61,64,71,75,81H,8-13,15-18,20-35,38-39H2,1-6H3,(H5-,70,72,73,76,77,82,83,84,85,88,89,90)/p+1
InChIKeyGKMKCJQNIYBRQG-UHFFFAOYSA-O
MW1431.72 g/mol
LogP4.31
Rot. Bonds32

About 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 123864869) has the molecular formula C69H96N11O18S2+ and a molecular weight of 1431.72 g/mol. Its IUPAC name is 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID123864869
Molecular FormulaC69H96N11O18S2+
Molecular Weight1431.72 g/mol
Exact Mass1430.64
IUPAC Name6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(NC(=O)OC(C)(C)C)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(OCCNCCCOCCOCCOCCCNS(=O)(=O)Cc2cccc(S(=O)(=O)O)c2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)C1O
InChIInChI=1S/C69H95N11O18S2/c1-68(2,3)97-66(84)76-45(20-21-50(65(82)83)77-67(85)98-69(4,5)6)38-51-58(81)61(64(95-51)80-41-74-55-62(70)72-40-73-63(55)80)94-31-24-71-22-12-29-91-32-34-93-35-33-92-30-13-23-75-99(86,87)39-44-14-7-19-52(100(88,89)90)53(44)54-48-36-42-15-8-25-78-27-10-17-46(56(42)78)59(48)96-60-47-18-11-28-79-26-9-16-43(57(47)79)37-49(54)60/h7,14,19,36-37,40-41,45,50-51,58,61,64,71,75,81H,8-13,15-18,20-35,38-39H2,1-6H3,(H5-,70,72,73,76,77,82,83,84,85,88,89,90)/p+1
InChIKeyGKMKCJQNIYBRQG-UHFFFAOYSA-O
XLogP4.31
TPSA378.01 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.72
LogP ≤ 54.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 123864869) is 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NC(CCC(NC(=O)OC(C)(C)C)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(OCCNCCCOCCOCCOCCCNS(=O)(=O)Cc2cccc(S(=O)(=O)O)c2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)C1O.
What is the InChIKey of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is GKMKCJQNIYBRQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H95N11O18S2/c1-68(2,3)97-66(84)76-45(20-21-50(65(82)83)77-67(85)98-69(4,5)6)38-51-58(81)61(64(95-51)80-41-74-55-62(70)72-40-73-63(55)80)94-31-24-71-22-12-29-91-32-34-93-35-33-92-30-13-23-75-99(86,87)39-44-14-7-19-52(100(88,89)90)53(44)54-48-36-42-15-8-25-78-27-10-17-46(56(42)78)59(48)96-60-47-18-11-28-79-26-9-16-43(57(47)79)37-49(54)60/h7,14,19,36-37,40-41,45,50-51,58,61,64,71,75,81H,8-13,15-18,20-35,38-39H2,1-6H3,(H5-,70,72,73,76,77,82,83,84,85,88,89,90)/p+1.
What are the key properties of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1431.72 g/mol, XLogP of 4.31, 32 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 123864869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).