[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C12H18N3O7P — CID 59806215

IUPAC[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESNC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N3O7P/c13-5-1-2-8-6-15(12(17)14-11(8)16)10-4-3-9(22-10)7-21-23(18,19)20/h1-2,6,9-10H,3-5,7,13H2,(H,14,16,17)(H2,18,19,20)/b2-1+/t9-,10+/m0/s1
InChIKeyHXRWRROMMAISDT-YBNRLKPGSA-N
MW347.26 g/mol
LogP-0.70
Rot. Bonds6

About [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 59806215) has the molecular formula C12H18N3O7P and a molecular weight of 347.26 g/mol. Its IUPAC name is [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID59806215
Molecular FormulaC12H18N3O7P
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Name[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESNC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N3O7P/c13-5-1-2-8-6-15(12(17)14-11(8)16)10-4-3-9(22-10)7-21-23(18,19)20/h1-2,6,9-10H,3-5,7,13H2,(H,14,16,17)(H2,18,19,20)/b2-1+/t9-,10+/m0/s1
InChIKeyHXRWRROMMAISDT-YBNRLKPGSA-N
XLogP-0.70
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58672788
[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 173042269
potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71721804
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101220273
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 59806215) is [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HXRWRROMMAISDT-YBNRLKPGSA-N. The full InChI is InChI=1S/C12H18N3O7P/c13-5-1-2-8-6-15(12(17)14-11(8)16)10-4-3-9(22-10)7-21-23(18,19)20/h1-2,6,9-10H,3-5,7,13H2,(H,14,16,17)(H2,18,19,20)/b2-1+/t9-,10+/m0/s1.
What are the key properties of [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 347.26 g/mol, XLogP of -0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59806215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).