[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium

C17H21N5O6P+ — CID 91028875

IUPAC[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2cc(C=CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C17H20N5O6P/c23-12-5-15(28-13(12)8-29-27)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h1-2,6-7,9,12-13,15,23H,3-5,8H2,(H,18,20)(H,19,24)(H,21,25,26)/p+1/i/hT
InChIKeyFZHMXYMAEUMBMV-MNYXATJNSA-O
MW424.37 g/mol
LogP-0.70
Rot. Bonds8

About [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium

[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium (PubChem CID 91028875) has the molecular formula C17H21N5O6P+ and a molecular weight of 424.37 g/mol. Its IUPAC name is [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium.

Molecular Properties

Compound Name[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
PubChem CID91028875
Molecular FormulaC17H21N5O6P+
Molecular Weight424.37 g/mol
Exact Mass424.13
IUPAC Name[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2cc(C=CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C17H20N5O6P/c23-12-5-15(28-13(12)8-29-27)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h1-2,6-7,9,12-13,15,23H,3-5,8H2,(H,18,20)(H,19,24)(H,21,25,26)/p+1/i/hT
InChIKeyFZHMXYMAEUMBMV-MNYXATJNSA-O
XLogP-0.70
TPSA159.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium with MolForge

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Related Compounds

(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 123144001
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate
CID 102083176
[[(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
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54021172
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The IUPAC name of [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium (CID 91028875) is [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium.
What is the SMILES notation for [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The canonical SMILES for [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium is [3H][P+](=O)CC1OC(n2cc(C=CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The InChIKey is FZHMXYMAEUMBMV-MNYXATJNSA-O. The full InChI is InChI=1S/C17H20N5O6P/c23-12-5-15(28-13(12)8-29-27)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h1-2,6-7,9,12-13,15,23H,3-5,8H2,(H,18,20)(H,19,24)(H,21,25,26)/p+1/i/hT.
What are the key properties of [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium has a molecular weight of 424.37 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium is sourced from PubChem (CID 91028875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).