[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid

C8H15N4O5P — CID 11565998

IUPAC[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
SMILESNc1ccn(CC(CO)NCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C8H15N4O5P/c9-7-1-2-12(8(14)11-7)3-6(4-13)10-5-18(15,16)17/h1-2,6,10,13H,3-5H2,(H2,9,11,14)(H2,15,16,17)
InChIKeyLNYWZXMRJJNXGC-UHFFFAOYSA-N
MW278.20 g/mol
LogP-2.09
Rot. Bonds6

About [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid

[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid (PubChem CID 11565998) has the molecular formula C8H15N4O5P and a molecular weight of 278.20 g/mol. Its IUPAC name is [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
PubChem CID11565998
Molecular FormulaC8H15N4O5P
Molecular Weight278.20 g/mol
Exact Mass278.08
IUPAC Name[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
SMILESNc1ccn(CC(CO)NCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C8H15N4O5P/c9-7-1-2-12(8(14)11-7)3-6(4-13)10-5-18(15,16)17/h1-2,6,10,13H,3-5H2,(H2,9,11,14)(H2,15,16,17)
InChIKeyLNYWZXMRJJNXGC-UHFFFAOYSA-N
XLogP-2.09
TPSA150.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 54608166
4-amino-1-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)butyl]pyrimidin-2-one
CID 90410803
4-amino-1-[(2S)-2,4-dihydroxybutyl]pyrimidin-2-one
CID 102443241
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524
4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
CID 123396740
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 174796348
[3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropyl]-trimethylazanium
CID 10515656

Frequently Asked Questions

What is the IUPAC name of [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid (CID 11565998) is [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid is Nc1ccn(CC(CO)NCP(=O)(O)O)c(=O)n1.
What is the InChIKey of [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid?
The InChIKey is LNYWZXMRJJNXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4O5P/c9-7-1-2-12(8(14)11-7)3-6(4-13)10-5-18(15,16)17/h1-2,6,10,13H,3-5H2,(H2,9,11,14)(H2,15,16,17).
What are the key properties of [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid?
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid has a molecular weight of 278.20 g/mol, XLogP of -2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 11565998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).