[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C11H18N3O8P — CID 46875350

IUPAC[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCc1cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C11H18N3O8P/c1-2-5-3-14(11(17)13-9(5)12)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,15-16H,2,4H2,1H3,(H2,12,13,17)(H2,18,19,20)/t6-,7-,8-,10?/m1/s1
InChIKeySKGFOLAMDDXPCJ-JSDYZDKHSA-N
MW351.25 g/mol
LogP-1.88
Rot. Bonds5

About [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46875350) has the molecular formula C11H18N3O8P and a molecular weight of 351.25 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46875350
Molecular FormulaC11H18N3O8P
Molecular Weight351.25 g/mol
Exact Mass351.08
IUPAC Name[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCc1cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C11H18N3O8P/c1-2-5-3-14(11(17)13-9(5)12)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,15-16H,2,4H2,1H3,(H2,12,13,17)(H2,18,19,20)/t6-,7-,8-,10?/m1/s1
InChIKeySKGFOLAMDDXPCJ-JSDYZDKHSA-N
XLogP-1.88
TPSA177.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 89396858
[[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89396771
4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one
CID 129128555
[(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
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one;phosphono dihydrogen phosphate
CID 89396855

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 46875350) is [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCc1cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N.
What is the InChIKey of [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is SKGFOLAMDDXPCJ-JSDYZDKHSA-N. The full InChI is InChI=1S/C11H18N3O8P/c1-2-5-3-14(11(17)13-9(5)12)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,15-16H,2,4H2,1H3,(H2,12,13,17)(H2,18,19,20)/t6-,7-,8-,10?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 351.25 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46875350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).