[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine

C16H29N4O7P — CID 162644297

IUPAC[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cn(CC(C#N)(CO)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N3O7P.C6H15N/c1-7-2-13(9(16)12-8(7)15)4-10(3-11,5-14)20-6-21(17,18)19;1-4-7(5-2)6-3/h2,14H,4-6H2,1H3,(H,12,15,16)(H2,17,18,19);4-6H2,1-3H3
InChIKeyIDPCSAOVDRZLSO-UHFFFAOYSA-N
MW420.40 g/mol
LogP-0.40
Rot. Bonds9

About [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine

[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine (PubChem CID 162644297) has the molecular formula C16H29N4O7P and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine
PubChem CID162644297
Molecular FormulaC16H29N4O7P
Molecular Weight420.40 g/mol
Exact Mass420.18
IUPAC Name[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cn(CC(C#N)(CO)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N3O7P.C6H15N/c1-7-2-13(9(16)12-8(7)15)4-10(3-11,5-14)20-6-21(17,18)19;1-4-7(5-2)6-3/h2,14H,4-6H2,1H3,(H,12,15,16)(H2,17,18,19);4-6H2,1-3H3
InChIKeyIDPCSAOVDRZLSO-UHFFFAOYSA-N
XLogP-0.40
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine?
The IUPAC name of [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine (CID 162644297) is [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine.
What is the SMILES notation for [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine?
The canonical SMILES for [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine is CCN(CC)CC.Cc1cn(CC(C#N)(CO)OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine?
The InChIKey is IDPCSAOVDRZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O7P.C6H15N/c1-7-2-13(9(16)12-8(7)15)4-10(3-11,5-14)20-6-21(17,18)19;1-4-7(5-2)6-3/h2,14H,4-6H2,1H3,(H,12,15,16)(H2,17,18,19);4-6H2,1-3H3.
What are the key properties of [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine?
[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine has a molecular weight of 420.40 g/mol, XLogP of -0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine is sourced from PubChem (CID 162644297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).