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

C10H17N4O5P — CID 137042991

IUPAC[(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid
SMILESC=Nc1c(N(C)C[C@@H](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)/t7-/m1/s1
InChIKeyZERFEUVZQDQGQG-SSDOTTSWSA-N
MW304.24 g/mol
LogP0.08
Rot. Bonds7

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

[(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid (PubChem CID 137042991) has the molecular formula C10H17N4O5P and a molecular weight of 304.24 g/mol. Its IUPAC name is [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid
PubChem CID137042991
Molecular FormulaC10H17N4O5P
Molecular Weight304.24 g/mol
Exact Mass304.09
IUPAC Name[(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid
SMILESC=Nc1c(N(C)C[C@@H](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)/t7-/m1/s1
InChIKeyZERFEUVZQDQGQG-SSDOTTSWSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid (CID 137042991) is [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid is C=Nc1c(N(C)C[C@@H](C)OCP(=O)(O)O)nc[nH]c1=O.
What is the InChIKey of [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is ZERFEUVZQDQGQG-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic 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 [(2R)-1-[methyl-[5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]amino]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 137042991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).