3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)

C61H72FeN11O19P3S+2 — CID 155489637

IUPAC3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)
SMILESC=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(-c6ccccc6)c1n2)C(C)C5C=C)c(C)c4CCC(=O)SCC/N=C(\[O-])CC/N=C(\[O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC([n+]2c[nH]c4c(N)ncnc42)C(O)C1OP(=O)(O)O)c(CCC(=O)[O-])c3C.[Fe+4]
InChIInChI=1S/C61H74N11O19P3S.Fe/c1-9-36-34(6)51-50(35-14-12-11-13-15-35)52-37(10-2)31(3)42(70-52)24-40-32(4)38(16-18-48(74)75)44(68-40)26-45-39(33(5)41(69-45)25-43(36)71-51)17-19-49(76)95-23-22-63-47(73)20-21-64-59(79)56(78)61(7,8)28-88-94(85,86)91-93(83,84)87-27-46-55(90-92(80,81)82)54(77)60(89-46)72-30-67-53-57(62)65-29-66-58(53)72;/h9-15,24-26,29-30,34,36,46,54-56,60,77-78H,1-2,16-23,27-28H2,3-8H3,(H11,62,63,64,65,66,68,69,70,71,73,74,75,79,80,81,82,83,84,85,86);/q;+4/p-2
InChIKeyXHMRHDMZWSVVON-UHFFFAOYSA-L
MW1444.14 g/mol
LogP4.78
Rot. Bonds28

About 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)

3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) (PubChem CID 155489637) has the molecular formula C61H72FeN11O19P3S+2 and a molecular weight of 1444.14 g/mol. Its IUPAC name is 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+).

Molecular Properties

Compound Name3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)
PubChem CID155489637
Molecular FormulaC61H72FeN11O19P3S+2
Molecular Weight1444.14 g/mol
Exact Mass1443.33
IUPAC Name3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)
SMILESC=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(-c6ccccc6)c1n2)C(C)C5C=C)c(C)c4CCC(=O)SCC/N=C(\[O-])CC/N=C(\[O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC([n+]2c[nH]c4c(N)ncnc42)C(O)C1OP(=O)(O)O)c(CCC(=O)[O-])c3C.[Fe+4]
InChIInChI=1S/C61H74N11O19P3S.Fe/c1-9-36-34(6)51-50(35-14-12-11-13-15-35)52-37(10-2)31(3)42(70-52)24-40-32(4)38(16-18-48(74)75)44(68-40)26-45-39(33(5)41(69-45)25-43(36)71-51)17-19-49(76)95-23-22-63-47(73)20-21-64-59(79)56(78)61(7,8)28-88-94(85,86)91-93(83,84)87-27-46-55(90-92(80,81)82)54(77)60(89-46)72-30-67-53-57(62)65-29-66-58(53)72;/h9-15,24-26,29-30,34,36,46,54-56,60,77-78H,1-2,16-23,27-28H2,3-8H3,(H11,62,63,64,65,66,68,69,70,71,73,74,75,79,80,81,82,83,84,85,86);/q;+4/p-2
InChIKeyXHMRHDMZWSVVON-UHFFFAOYSA-L
XLogP4.78
TPSA475.61 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.14
LogP ≤ 54.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) with MolForge

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Related Compounds

CoA-s-acetyl tryptamine
CID 444837
PubChem CID: 44462076; (Acyl-CoA); [M+H]+
CID 44462076
indol-3-ylacetyl-CoA
CID 24906307
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339983
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339986
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339987
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[3-(1H-indol-3-yl)propylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339988
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 90663816
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 90663817
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 90663818
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 90663819
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 90663820

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)?
The IUPAC name of 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) (CID 155489637) is 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+).
What is the SMILES notation for 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)?
The canonical SMILES for 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) is C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(-c6ccccc6)c1n2)C(C)C5C=C)c(C)c4CCC(=O)SCC/N=C(\[O-])CC/N=C(\[O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC([n+]2c[nH]c4c(N)ncnc42)C(O)C1OP(=O)(O)O)c(CCC(=O)[O-])c3C.[Fe+4].
What is the InChIKey of 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)?
The InChIKey is XHMRHDMZWSVVON-UHFFFAOYSA-L. The full InChI is InChI=1S/C61H74N11O19P3S.Fe/c1-9-36-34(6)51-50(35-14-12-11-13-15-35)52-37(10-2)31(3)42(70-52)24-40-32(4)38(16-18-48(74)75)44(68-40)26-45-39(33(5)41(69-45)25-43(36)71-51)17-19-49(76)95-23-22-63-47(73)20-21-64-59(79)56(78)61(7,8)28-88-94(85,86)91-93(83,84)87-27-46-55(90-92(80,81)82)54(77)60(89-46)72-30-67-53-57(62)65-29-66-58(53)72;/h9-15,24-26,29-30,34,36,46,54-56,60,77-78H,1-2,16-23,27-28H2,3-8H3,(H11,62,63,64,65,66,68,69,70,71,73,74,75,79,80,81,82,83,84,85,86);/q;+4/p-2.
What are the key properties of 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+)?
3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) has a molecular weight of 1444.14 g/mol, XLogP of 4.78, 28 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-[3-[2-[[3-[[4-[[[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino]-1-oxidopropylidene]amino]ethylsulfanyl]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10-phenyl-12,13,21,24-tetrahydroporphyrin-2-yl]propanoate;iron(4+) is sourced from PubChem (CID 155489637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).