2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid

C10H16N3O7P — CID 57401897

IUPAC2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid
SMILESN[C@@H]1[C@H](O)[C@@H](CCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N3O7P/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16/h1,3,5,7-9,15H,2,4,11H2,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
InChIKeyREPYPGXNEFJARW-ZOQUXTDFSA-N
MW321.23 g/mol
LogP-2.31
Rot. Bonds4

About 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid

2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 57401897) has the molecular formula C10H16N3O7P and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid
PubChem CID57401897
Molecular FormulaC10H16N3O7P
Molecular Weight321.23 g/mol
Exact Mass321.07
IUPAC Name2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid
SMILESN[C@@H]1[C@H](O)[C@@H](CCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N3O7P/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16/h1,3,5,7-9,15H,2,4,11H2,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
InChIKeyREPYPGXNEFJARW-ZOQUXTDFSA-N
XLogP-2.31
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
[[4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22251612
diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57398423
2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 118604619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate
CID 90117119
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid (CID 57401897) is 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid is N[C@@H]1[C@H](O)[C@@H](CCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid?
The InChIKey is REPYPGXNEFJARW-ZOQUXTDFSA-N. The full InChI is InChI=1S/C10H16N3O7P/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16/h1,3,5,7-9,15H,2,4,11H2,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 321.23 g/mol, XLogP of -2.31, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 57401897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).