2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid

C60H84N11O14S2+ — CID 123378473

IUPAC2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid
SMILESCC=C(/C(=C\C=CCS(=O)(=O)NCCCOCCOCCOCCCNCCOC1C(O)C(CC(N)CCC(N)C(=O)O)OC1n1cnc2c(N)ncnc21)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3)S(=O)(=O)O
InChIInChI=1S/C60H83N11O14S2/c1-2-48(87(77,78)79)41(49-44-33-38-11-5-21-69-23-7-14-42(51(38)69)54(44)85-55-43-15-8-24-70-22-6-12-39(52(43)70)34-45(49)55)13-3-4-32-86(75,76)68-19-10-26-81-29-31-82-30-28-80-25-9-18-64-20-27-83-56-53(72)47(35-40(61)16-17-46(62)60(73)74)84-59(56)71-37-67-50-57(63)65-36-66-58(50)71/h2-4,13,33-34,36-37,40,46-47,53,56,59,64,68,72H,5-12,14-32,35,61-62H2,1H3,(H3-,63,65,66,73,74,77,78,79)/p+1/b4-3?,41-13+,48-2?
InChIKeyFQVZTEIALHTVPQ-MEGRBMRDSA-O
MW1247.53 g/mol
LogP1.66
Rot. Bonds32

About 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid

2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid (PubChem CID 123378473) has the molecular formula C60H84N11O14S2+ and a molecular weight of 1247.53 g/mol. Its IUPAC name is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid
PubChem CID123378473
Molecular FormulaC60H84N11O14S2+
Molecular Weight1247.53 g/mol
Exact Mass1246.56
IUPAC Name2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid
SMILESCC=C(/C(=C\C=CCS(=O)(=O)NCCCOCCOCCOCCCNCCOC1C(O)C(CC(N)CCC(N)C(=O)O)OC1n1cnc2c(N)ncnc21)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3)S(=O)(=O)O
InChIInChI=1S/C60H83N11O14S2/c1-2-48(87(77,78)79)41(49-44-33-38-11-5-21-69-23-7-14-42(51(38)69)54(44)85-55-43-15-8-24-70-22-6-12-39(52(43)70)34-45(49)55)13-3-4-32-86(75,76)68-19-10-26-81-29-31-82-30-28-80-25-9-18-64-20-27-83-56-53(72)47(35-40(61)16-17-46(62)60(73)74)84-59(56)71-37-67-50-57(63)65-36-66-58(50)71/h2-4,13,33-34,36-37,40,46-47,53,56,59,64,68,72H,5-12,14-32,35,61-62H2,1H3,(H3-,63,65,66,73,74,77,78,79)/p+1/b4-3?,41-13+,48-2?
InChIKeyFQVZTEIALHTVPQ-MEGRBMRDSA-O
XLogP1.66
TPSA353.39 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.53
LogP ≤ 51.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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': 'polyene', '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)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]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-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid?
The IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid (CID 123378473) is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid.
What is the SMILES notation for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid?
The canonical SMILES for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid is CC=C(/C(=C\C=CCS(=O)(=O)NCCCOCCOCCOCCCNCCOC1C(O)C(CC(N)CCC(N)C(=O)O)OC1n1cnc2c(N)ncnc21)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3)S(=O)(=O)O.
What is the InChIKey of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid?
The InChIKey is FQVZTEIALHTVPQ-MEGRBMRDSA-O. The full InChI is InChI=1S/C60H83N11O14S2/c1-2-48(87(77,78)79)41(49-44-33-38-11-5-21-69-23-7-14-42(51(38)69)54(44)85-55-43-15-8-24-70-22-6-12-39(52(43)70)34-45(49)55)13-3-4-32-86(75,76)68-19-10-26-81-29-31-82-30-28-80-25-9-18-64-20-27-83-56-53(72)47(35-40(61)16-17-46(62)60(73)74)84-59(56)71-37-67-50-57(63)65-36-66-58(50)71/h2-4,13,33-34,36-37,40,46-47,53,56,59,64,68,72H,5-12,14-32,35,61-62H2,1H3,(H3-,63,65,66,73,74,77,78,79)/p+1/b4-3?,41-13+,48-2?.
What are the key properties of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid?
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 1247.53 g/mol, XLogP of 1.66, 32 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-[2-[3-[2-[2-[3-[[(4Z)-5-(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)-6-sulfoocta-2,4,6-trienyl]sulfonylamino]propoxy]ethoxy]ethoxy]propylamino]ethoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 123378473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).