[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate

C9H16N3O6P — CID 137398895

IUPAC[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
SMILESCOC(CCn1ccc(N)nc1=O)COP(=O)(O)O
InChIInChI=1S/C9H16N3O6P/c1-17-7(6-18-19(14,15)16)2-4-12-5-3-8(10)11-9(12)13/h3,5,7H,2,4,6H2,1H3,(H2,10,11,13)(H2,14,15,16)
InChIKeyQAUQGASROQMWSL-UHFFFAOYSA-N
MW293.22 g/mol
LogP-0.66
Rot. Bonds7

About [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate

[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate (PubChem CID 137398895) has the molecular formula C9H16N3O6P and a molecular weight of 293.22 g/mol. Its IUPAC name is [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
PubChem CID137398895
Molecular FormulaC9H16N3O6P
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
SMILESCOC(CCn1ccc(N)nc1=O)COP(=O)(O)O
InChIInChI=1S/C9H16N3O6P/c1-17-7(6-18-19(14,15)16)2-4-12-5-3-8(10)11-9(12)13/h3,5,7H,2,4,6H2,1H3,(H2,10,11,13)(H2,14,15,16)
InChIKeyQAUQGASROQMWSL-UHFFFAOYSA-N
XLogP-0.66
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate?
The IUPAC name of [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate (CID 137398895) is [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate.
What is the SMILES notation for [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate?
The canonical SMILES for [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate is COC(CCn1ccc(N)nc1=O)COP(=O)(O)O.
What is the InChIKey of [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate?
The InChIKey is QAUQGASROQMWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O6P/c1-17-7(6-18-19(14,15)16)2-4-12-5-3-8(10)11-9(12)13/h3,5,7H,2,4,6H2,1H3,(H2,10,11,13)(H2,14,15,16).
What are the key properties of [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate?
[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate has a molecular weight of 293.22 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate is sourced from PubChem (CID 137398895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).