[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C9H11N2O13P3-4 — CID 171323205

IUPAC[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESO=c1ncccn1C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
InChIInChI=1S/C9H15N2O13P3/c12-6-4-8(11-3-1-2-10-9(11)13)22-7(6)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-3,6-8,12H,4-5H2,(H,17,18)(H,19,20)(H2,14,15,16)/p-4
InChIKeyLLYNJCAHXVJDDL-UHFFFAOYSA-J
MW448.11 g/mol
LogP-3.29
Rot. Bonds8

About [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171323205) has the molecular formula C9H11N2O13P3-4 and a molecular weight of 448.11 g/mol. Its IUPAC name is [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID171323205
Molecular FormulaC9H11N2O13P3-4
Molecular Weight448.11 g/mol
Exact Mass447.95
IUPAC Name[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESO=c1ncccn1C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
InChIInChI=1S/C9H15N2O13P3/c12-6-4-8(11-3-1-2-10-9(11)13)22-7(6)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-3,6-8,12H,4-5H2,(H,17,18)(H,19,20)(H2,14,15,16)/p-4
InChIKeyLLYNJCAHXVJDDL-UHFFFAOYSA-J
XLogP-3.29
TPSA235.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.11
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171361373
[[[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 122706513
trisodium;[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170997284
diazanium;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 158134154
tetralithium;[[[(2S,3S,5R)-3-amino-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172642341
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58672788
lithium;dipotassium;sodium;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 24883068
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
CID 25323089
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate
CID 172874745
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166

Frequently Asked Questions

What is the IUPAC name of [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171323205) is [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is O=c1ncccn1C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1.
What is the InChIKey of [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is LLYNJCAHXVJDDL-UHFFFAOYSA-J. The full InChI is InChI=1S/C9H15N2O13P3/c12-6-4-8(11-3-1-2-10-9(11)13)22-7(6)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-3,6-8,12H,4-5H2,(H,17,18)(H,19,20)(H2,14,15,16)/p-4.
What are the key properties of [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 448.11 g/mol, XLogP of -3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171323205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).