[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

C26H38N9O9P — CID 140748545

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]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
InChIInChI=1S/C26H38N9O9P/c1-35(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/h6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b7-6+
InChIKeyNJZKMYWWCALVND-VOTSOKGWSA-N
MW651.62 g/mol
LogP-1.47
Rot. Bonds15

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]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]methyl hydrogen phosphate (PubChem CID 140748545) has the molecular formula C26H38N9O9P and a molecular weight of 651.62 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]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]methyl hydrogen phosphate
PubChem CID140748545
Molecular FormulaC26H38N9O9P
Molecular Weight651.62 g/mol
Exact Mass651.25
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]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
InChIInChI=1S/C26H38N9O9P/c1-35(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/h6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b7-6+
InChIKeyNJZKMYWWCALVND-VOTSOKGWSA-N
XLogP-1.47
TPSA238.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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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]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
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
[[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
[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 130245063

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]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]methyl hydrogen phosphate (CID 140748545) 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]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]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]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.
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]methyl hydrogen phosphate?
The InChIKey is NJZKMYWWCALVND-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H38N9O9P/c1-35(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/h6-7,13,15-16,18-19,21,36H,4-5,8-12,14H2,1-3H3,(H4-,27,28,29,30,32,37,38,39,40,41,42)/b7-6+.
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]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]methyl hydrogen phosphate has a molecular weight of 651.62 g/mol, XLogP of -1.47, 15 rotatable bonds, 5 hydrogen bond donors, and 14 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]methyl hydrogen phosphate is sourced from PubChem (CID 140748545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).