[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate

C18H29N2O8P — CID 163990096

IUPAC[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate
SMILESC/C=C/c1cn(C2CC(OP(=O)(OC)OCCCCC)C(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N2O8P/c1-4-6-7-9-26-29(24,25-3)28-14-10-16(27-15(14)12-21)20-11-13(8-5-2)17(22)19-18(20)23/h5,8,11,14-16,21H,4,6-7,9-10,12H2,1-3H3,(H,19,22,23)/b8-5+
InChIKeyTZVSXFXEZAAIRB-VMPITWQZSA-N
MW432.41 g/mol
LogP2.20
Rot. Bonds11

About [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate

[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate (PubChem CID 163990096) has the molecular formula C18H29N2O8P and a molecular weight of 432.41 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate
PubChem CID163990096
Molecular FormulaC18H29N2O8P
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Name[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate
SMILESC/C=C/c1cn(C2CC(OP(=O)(OC)OCCCCC)C(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N2O8P/c1-4-6-7-9-26-29(24,25-3)28-14-10-16(27-15(14)12-21)20-11-13(8-5-2)17(22)19-18(20)23/h5,8,11,14-16,21H,4,6-7,9-10,12H2,1-3H3,(H,19,22,23)/b8-5+
InChIKeyTZVSXFXEZAAIRB-VMPITWQZSA-N
XLogP2.20
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
[(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate
CID 177241849
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
CID 156662957
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
1-[(2R,4S,5R)-5-[[butylamino-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15817362
[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 67767486
1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium
CID 10941796
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate?
The IUPAC name of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate (CID 163990096) is [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate.
What is the SMILES notation for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate?
The canonical SMILES for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate is C/C=C/c1cn(C2CC(OP(=O)(OC)OCCCCC)C(CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate?
The InChIKey is TZVSXFXEZAAIRB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H29N2O8P/c1-4-6-7-9-26-29(24,25-3)28-14-10-16(27-15(14)12-21)20-11-13(8-5-2)17(22)19-18(20)23/h5,8,11,14-16,21H,4,6-7,9-10,12H2,1-3H3,(H,19,22,23)/b8-5+.
What are the key properties of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate?
[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate has a molecular weight of 432.41 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate is sourced from PubChem (CID 163990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).