2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

C62H77N14O9+ — CID 123751546

IUPAC2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)C(O)C1OCc1cnnn1CCCCCCNC(=O)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1
InChIInChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-53(77)56(60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1
InChIKeyDDNRZHFXLZMDCQ-UHFFFAOYSA-O
MW1162.39 g/mol
LogP3.78
Rot. Bonds20

About 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (PubChem CID 123751546) has the molecular formula C62H77N14O9+ and a molecular weight of 1162.39 g/mol. Its IUPAC name is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
PubChem CID123751546
Molecular FormulaC62H77N14O9+
Molecular Weight1162.39 g/mol
Exact Mass1161.60
IUPAC Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)C(O)C1OCc1cnnn1CCCCCCNC(=O)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1
InChIInChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-53(77)56(60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1
InChIKeyDDNRZHFXLZMDCQ-UHFFFAOYSA-O
XLogP3.78
TPSA302.48 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.39
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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'}

Analyze 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]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)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (CID 123751546) is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.
What is the SMILES notation for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The canonical SMILES for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is Nc1ncnc2c1ncn2C1OC(CC(N)CCC(N)C(=O)O)C(O)C1OCc1cnnn1CCCCCCNC(=O)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1.
What is the InChIKey of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The InChIKey is DDNRZHFXLZMDCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-53(77)56(60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1.
What are the key properties of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 1162.39 g/mol, XLogP of 3.78, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[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)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 123751546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).