[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid

C9H13FN3O7P — CID 87861929

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)F)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13FN3O7P/c10-21(17,18)19-3-4-6(14)7(15)8(20-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
InChIKeyXTRNEDGOUHCGJB-XVFCMESISA-N
MW325.19 g/mol
LogP-1.47
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid (PubChem CID 87861929) has the molecular formula C9H13FN3O7P and a molecular weight of 325.19 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
PubChem CID87861929
Molecular FormulaC9H13FN3O7P
Molecular Weight325.19 g/mol
Exact Mass325.05
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)F)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13FN3O7P/c10-21(17,18)19-3-4-6(14)7(15)8(20-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
InChIKeyXTRNEDGOUHCGJB-XVFCMESISA-N
XLogP-1.47
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 174719495
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
CID 169489562
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid (CID 87861929) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)F)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid?
The InChIKey is XTRNEDGOUHCGJB-XVFCMESISA-N. The full InChI is InChI=1S/C9H13FN3O7P/c10-21(17,18)19-3-4-6(14)7(15)8(20-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid?
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid has a molecular weight of 325.19 g/mol, XLogP of -1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid is sourced from PubChem (CID 87861929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).