[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C9H13N2O9P — CID 25178425

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=[18O])[nH]1
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/i15+2
InChIKeyDJJCXFVJDGTHFX-FBOSZGTGSA-N
MW326.18 g/mol
LogP-2.73
Rot. Bonds4

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 25178425) has the molecular formula C9H13N2O9P and a molecular weight of 326.18 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID25178425
Molecular FormulaC9H13N2O9P
Molecular Weight326.18 g/mol
Exact Mass326.04
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=[18O])[nH]1
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/i15+2
InChIKeyDJJCXFVJDGTHFX-FBOSZGTGSA-N
XLogP-2.73
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
Uridine 5'-monophosphate, disodium salt
CID 123134060
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
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11654773
butan-1-amine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175000942
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;pyrimidine
CID 67059729
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 25178425) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=[18O])[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DJJCXFVJDGTHFX-FBOSZGTGSA-N. The full InChI is InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/i15+2.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 326.18 g/mol, XLogP of -2.73, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 25178425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).