1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid

C10H17N4O5P — CID 137057567

IUPAC1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid
SMILESC=Nc1c(N(C)CC(C)OCP(=O)(O)O)nc[nH]c1=O
InChIInChI=1S/C10H17N4O5P/c1-7(19-6-20(16,17)18)4-14(3)9-8(11-2)10(15)13-5-12-9/h5,7H,2,4,6H2,1,3H3,(H,12,13,15)(H2,16,17,18)
InChIKeyZERFEUVZQDQGQG-UHFFFAOYSA-N
MW304.24 g/mol
LogP0.08
Rot. Bonds7

About 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid

1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid (PubChem CID 137057567) has the molecular formula C10H17N4O5P and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid
PubChem CID137057567
Molecular FormulaC10H17N4O5P
Molecular Weight304.24 g/mol
Exact Mass304.09
IUPAC Name1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid
SMILESC=Nc1c(N(C)CC(C)OCP(=O)(O)O)nc[nH]c1=O
InChIInChI=1S/C10H17N4O5P/c1-7(19-6-20(16,17)18)4-14(3)9-8(11-2)10(15)13-5-12-9/h5,7H,2,4,6H2,1,3H3,(H,12,13,15)(H2,16,17,18)
InChIKeyZERFEUVZQDQGQG-UHFFFAOYSA-N
XLogP0.08
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-(6-Oxo-1,6,7,8-tetrahydropurin-9-yl)ethoxy)ethylphosphonate
CID 135966070
[1-[[(9R)-2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl]methyl]-2-fluoro-ethoxy]methylphosphonic acid
CID 135584206
(2-((2,5-Diamino-6-hydroxy-4-pyrimidinyl)amino)ethoxy)methylphosphonic acid
CID 135484993
(2-(6-Oxo-1,6,7,8-tetrahydropurin-9-yl)ethoxy)methylphosphonate
CID 135965871
[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965952
2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid
CID 135965953
[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965981
[(2S)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
CID 136123437
1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yloxymethylphosphonic acid
CID 136395478
3-[2-(2-acetamido-6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]pentan-3-ylphosphonic acid
CID 136461003
3-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]pentan-3-ylphosphonic acid
CID 136463861
1-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 136463874

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid (CID 137057567) is 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid is C=Nc1c(N(C)CC(C)OCP(=O)(O)O)nc[nH]c1=O.
What is the InChIKey of 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid?
The InChIKey is ZERFEUVZQDQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N4O5P/c1-7(19-6-20(16,17)18)4-14(3)9-8(11-2)10(15)13-5-12-9/h5,7H,2,4,6H2,1,3H3,(H,12,13,15)(H2,16,17,18).
What are the key properties of 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid?
1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid has a molecular weight of 304.24 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 137057567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).