[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C55H78N20O17P2 — CID 159428833

IUPAC[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])O)O4)c(=O)[nH]c3=O)ncnc21.C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])n5ccnc5)O4)c(=O)[nH]c3=O)ncnc21
InChIInChI=1S/C29H40N11O8P.C26H38N9O9P/c1-40(2,3)13-5-4-11-37-19-35-25-26(33-17-34-27(25)37)32-9-8-31-23(42)7-6-20-15-39(29(44)36-28(20)43)24-14-21(41)22(48-24)16-47-49(45,46)38-12-10-30-18-38;1-35(2,3)11-5-4-10-33-16-31-22-23(29-15-30-24(22)33)28-9-8-27-20(37)7-6-17-13-34(26(39)32-25(17)38)21-12-18(36)19(44-21)14-43-45(40,41)42/h6-7,10,12,15,17-19,21-22,24,41H,4-5,8-9,11,13-14,16H2,1-3H3,(H3-,31,32,33,34,36,42,43,44,45,46);6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b2*7-6+
InChIKeyLQSIZFKGUOKJBG-YIKKBJQVSA-N
MW1353.30 g/mol
LogP-2.19
Rot. Bonds31

About [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 159428833) has the molecular formula C55H78N20O17P2 and a molecular weight of 1353.30 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID159428833
Molecular FormulaC55H78N20O17P2
Molecular Weight1353.30 g/mol
Exact Mass1352.53
IUPAC Name[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])O)O4)c(=O)[nH]c3=O)ncnc21.C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])n5ccnc5)O4)c(=O)[nH]c3=O)ncnc21
InChIInChI=1S/C29H40N11O8P.C26H38N9O9P/c1-40(2,3)13-5-4-11-37-19-35-25-26(33-17-34-27(25)37)32-9-8-31-23(42)7-6-20-15-39(29(44)36-28(20)43)24-14-21(41)22(48-24)16-47-49(45,46)38-12-10-30-18-38;1-35(2,3)11-5-4-10-33-16-31-22-23(29-15-30-24(22)33)28-9-8-27-20(37)7-6-17-13-34(26(39)32-25(17)38)21-12-18(36)19(44-21)14-43-45(40,41)42/h6-7,10,12,15,17-19,21-22,24,41H,4-5,8-9,11,13-14,16H2,1-3H3,(H3-,31,32,33,34,36,42,43,44,45,46);6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b2*7-6+
InChIKeyLQSIZFKGUOKJBG-YIKKBJQVSA-N
XLogP-2.19
TPSA474.87 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.30
LogP ≤ 5-2.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 140748545
4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium
CID 122644542
[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 144836974
[[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140748548
[hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 161278031
(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 59646348
(E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide
CID 175677635
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 159428833) is [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])O)O4)c(=O)[nH]c3=O)ncnc21.C[N+](C)(C)CCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])n5ccnc5)O4)c(=O)[nH]c3=O)ncnc21.
What is the InChIKey of [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LQSIZFKGUOKJBG-YIKKBJQVSA-N. The full InChI is InChI=1S/C29H40N11O8P.C26H38N9O9P/c1-40(2,3)13-5-4-11-37-19-35-25-26(33-17-34-27(25)37)32-9-8-31-23(42)7-6-20-15-39(29(44)36-28(20)43)24-14-21(41)22(48-24)16-47-49(45,46)38-12-10-30-18-38;1-35(2,3)11-5-4-10-33-16-31-22-23(29-15-30-24(22)33)28-9-8-27-20(37)7-6-17-13-34(26(39)32-25(17)38)21-12-18(36)19(44-21)14-43-45(40,41)42/h6-7,10,12,15,17-19,21-22,24,41H,4-5,8-9,11,13-14,16H2,1-3H3,(H3-,31,32,33,34,36,42,43,44,45,46);6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b2*7-6+.
What are the key properties of [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1353.30 g/mol, XLogP of -2.19, 31 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate;[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 159428833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).