[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H11F2N2O8P — CID 165361790

IUPAC[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F2N2O8P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+/m1/s1
InChIKeyAPSMIPKDENVCML-QXRNQMCJSA-N
MW344.16 g/mol
LogP-1.46
Rot. Bonds4

About [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 165361790) has the molecular formula C9H11F2N2O8P and a molecular weight of 344.16 g/mol. Its IUPAC name is [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID165361790
Molecular FormulaC9H11F2N2O8P
Molecular Weight344.16 g/mol
Exact Mass344.02
IUPAC Name[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F2N2O8P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+/m1/s1
InChIKeyAPSMIPKDENVCML-QXRNQMCJSA-N
XLogP-1.46
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159870977
Uridine 5'-monophosphate, disodium salt
CID 123134060
[(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
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 165361790) is [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is APSMIPKDENVCML-QXRNQMCJSA-N. The full InChI is InChI=1S/C9H11F2N2O8P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+/m1/s1.
What are the key properties of [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 344.16 g/mol, XLogP of -1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 165361790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).