[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate

C8H14N3O6P — CID 167307795

IUPAC[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H](CO)Cn1ccc(=O)nc1N
InChIInChI=1S/C8H14N3O6P/c1-16-18(14,15)17-6(5-12)4-11-3-2-7(13)10-8(11)9/h2-3,6,12H,4-5H2,1H3,(H,14,15)(H2,9,10,13)/t6-/m0/s1
InChIKeyOYYMDGWOYLRLLE-LURJTMIESA-N
MW279.19 g/mol
LogP-1.05
Rot. Bonds6

About [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate

[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate (PubChem CID 167307795) has the molecular formula C8H14N3O6P and a molecular weight of 279.19 g/mol. Its IUPAC name is [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate
PubChem CID167307795
Molecular FormulaC8H14N3O6P
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Name[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H](CO)Cn1ccc(=O)nc1N
InChIInChI=1S/C8H14N3O6P/c1-16-18(14,15)17-6(5-12)4-11-3-2-7(13)10-8(11)9/h2-3,6,12H,4-5H2,1H3,(H,14,15)(H2,9,10,13)/t6-/m0/s1
InChIKeyOYYMDGWOYLRLLE-LURJTMIESA-N
XLogP-1.05
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate?
The IUPAC name of [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate (CID 167307795) is [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate is COP(=O)(O)O[C@H](CO)Cn1ccc(=O)nc1N.
What is the InChIKey of [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate?
The InChIKey is OYYMDGWOYLRLLE-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N3O6P/c1-16-18(14,15)17-6(5-12)4-11-3-2-7(13)10-8(11)9/h2-3,6,12H,4-5H2,1H3,(H,14,15)(H2,9,10,13)/t6-/m0/s1.
What are the key properties of [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate?
[(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate has a molecular weight of 279.19 g/mol, XLogP of -1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-amino-4-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 167307795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).