[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-(2,3-dihydroxypropoxy)phosphinic acid
CID 90410011
[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate
CID 153342163
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
4-amino-1-methylpyrimidin-2-one;2-[[hydroxy(2-methoxybutoxy)phosphoryl]amino]propanoic acid
CID 143708484
4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
CID 10640513
4-amino-1-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 70453776
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
CID 20652005
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291

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).