[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C12H16N3O14P3-4 — CID 58672788

IUPAC[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESNC/C=C/c1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H20N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5,8-10,16H,3-4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/p-4/b2-1+
InChIKeyAAQWIRIAZPJBAM-OWOJBTEDSA-J
MW519.19 g/mol
LogP-4.03
Rot. Bonds10

About [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58672788) has the molecular formula C12H16N3O14P3-4 and a molecular weight of 519.19 g/mol. Its IUPAC name is [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID58672788
Molecular FormulaC12H16N3O14P3-4
Molecular Weight519.19 g/mol
Exact Mass518.99
IUPAC Name[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESNC/C=C/c1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H20N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5,8-10,16H,3-4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/p-4/b2-1+
InChIKeyAAQWIRIAZPJBAM-OWOJBTEDSA-J
XLogP-4.03
TPSA281.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.19
LogP ≤ 5-4.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

tetrasodium;[[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171042849
[[(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
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
[6-aminohexoxy(oxido)phosphoryl] [[[[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 148543083
tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate
CID 172874745
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[[[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
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327

Frequently Asked Questions

What is the IUPAC name of [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 58672788) is [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is NC/C=C/c1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.
What is the InChIKey of [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is AAQWIRIAZPJBAM-OWOJBTEDSA-J. The full InChI is InChI=1S/C12H20N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5,8-10,16H,3-4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/p-4/b2-1+.
What are the key properties of [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 519.19 g/mol, XLogP of -4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 58672788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).