[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

C57H82F2N11O19P3S+4 — CID 122643316

IUPAC[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC[N+](C)(C)CC[N+](C)(C)CC(=O)NCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(S(=O)(=O)O)c3)O2)c2ncnc(N)c12
InChIInChI=1S/C57H78F2N11O19P3S/c1-67(2,3)25-26-70(8,9)34-51(74)61-18-12-15-38-33-66(56-53(38)55(60)63-36-64-56)52-32-46(73)49(87-52)35-85-91(78,79)89-92(80,81)88-90(76,77)65-20-14-24-69(6,7)22-11-10-21-68(4,5)23-13-19-62-57(75)37-16-17-39(50(27-37)93(82,83)84)54-40-28-42(58)44(71)30-47(40)86-48-31-45(72)43(59)29-41(48)54/h16-17,27-31,33,36,46,49,52,73H,10-11,13-14,18-26,32,34-35H2,1-9H3,(H6-4,60,61,62,63,64,65,71,72,74,75,76,77,78,79,80,81,82,83,84)/p+4/t46-,49-,52-/m1/s1
InChIKeyGIEHSLHKOGWVPY-XOLAUTDKSA-R
MW1388.33 g/mol
LogP4.10
Rot. Bonds31

About [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (PubChem CID 122643316) has the molecular formula C57H82F2N11O19P3S+4 and a molecular weight of 1388.33 g/mol. Its IUPAC name is [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
PubChem CID122643316
Molecular FormulaC57H82F2N11O19P3S+4
Molecular Weight1388.33 g/mol
Exact Mass1387.47
IUPAC Name[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC[N+](C)(C)CC[N+](C)(C)CC(=O)NCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(S(=O)(=O)O)c3)O2)c2ncnc(N)c12
InChIInChI=1S/C57H78F2N11O19P3S/c1-67(2,3)25-26-70(8,9)34-51(74)61-18-12-15-38-33-66(56-53(38)55(60)63-36-64-56)52-32-46(73)49(87-52)35-85-91(78,79)89-92(80,81)88-90(76,77)65-20-14-24-69(6,7)22-11-10-21-68(4,5)23-13-19-62-57(75)37-16-17-39(50(27-37)93(82,83)84)54-40-28-42(58)44(71)30-47(40)86-48-31-45(72)43(59)29-41(48)54/h16-17,27-31,33,36,46,49,52,73H,10-11,13-14,18-26,32,34-35H2,1-9H3,(H6-4,60,61,62,63,64,65,71,72,74,75,76,77,78,79,80,81,82,83,84)/p+4/t46-,49-,52-/m1/s1
InChIKeyGIEHSLHKOGWVPY-XOLAUTDKSA-R
XLogP4.10
TPSA400.82 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.33
LogP ≤ 54.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The IUPAC name of [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (CID 122643316) is [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.
What is the SMILES notation for [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The canonical SMILES for [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is C[N+](C)(C)CC[N+](C)(C)CC(=O)NCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(S(=O)(=O)O)c3)O2)c2ncnc(N)c12.
What is the InChIKey of [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The InChIKey is GIEHSLHKOGWVPY-XOLAUTDKSA-R. The full InChI is InChI=1S/C57H78F2N11O19P3S/c1-67(2,3)25-26-70(8,9)34-51(74)61-18-12-15-38-33-66(56-53(38)55(60)63-36-64-56)52-32-46(73)49(87-52)35-85-91(78,79)89-92(80,81)88-90(76,77)65-20-14-24-69(6,7)22-11-10-21-68(4,5)23-13-19-62-57(75)37-16-17-39(50(27-37)93(82,83)84)54-40-28-42(58)44(71)30-47(40)86-48-31-45(72)43(59)29-41(48)54/h16-17,27-31,33,36,46,49,52,73H,10-11,13-14,18-26,32,34-35H2,1-9H3,(H6-4,60,61,62,63,64,65,71,72,74,75,76,77,78,79,80,81,82,83,84)/p+4/t46-,49-,52-/m1/s1.
What are the key properties of [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
[2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium has a molecular weight of 1388.33 g/mol, XLogP of 4.10, 31 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-amino-7-[(2R,4R,5R)-5-[[[[[3-[4-[3-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoyl]amino]propyl-dimethylazaniumyl]butyl-dimethylazaniumyl]propylamino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is sourced from PubChem (CID 122643316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).