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3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

C18H38N3O10P3 — CID 159982674

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESCCCP(=O)(O)CN1CCN(CP(=O)(O)CCOC=O)CCN(CP(=O)(O)CCC(=O)O)CC1
InChIInChI=1S/C18H38N3O10P3/c1-2-11-32(25,26)14-19-4-6-20(15-33(27,28)12-3-18(23)24)7-9-21(8-5-19)16-34(29,30)13-10-31-17-22/h17H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyUAYNSOATJNOQFM-UHFFFAOYSA-N
MW549.44 g/mol
LogP0.65
Rot. Bonds15

About 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (PubChem CID 159982674) has the molecular formula C18H38N3O10P3 and a molecular weight of 549.44 g/mol. Its IUPAC name is 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
PubChem CID159982674
Molecular FormulaC18H38N3O10P3
Molecular Weight549.44 g/mol
Exact Mass549.18
IUPAC Name3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESCCCP(=O)(O)CN1CCN(CP(=O)(O)CCOC=O)CCN(CP(=O)(O)CCC(=O)O)CC1
InChIInChI=1S/C18H38N3O10P3/c1-2-11-32(25,26)14-19-4-6-20(15-33(27,28)12-3-18(23)24)7-9-21(8-5-19)16-34(29,30)13-10-31-17-22/h17H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyUAYNSOATJNOQFM-UHFFFAOYSA-N
XLogP0.65
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (CID 159982674) is 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is CCCP(=O)(O)CN1CCN(CP(=O)(O)CCOC=O)CCN(CP(=O)(O)CCC(=O)O)CC1.
What is the InChIKey of 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The InChIKey is UAYNSOATJNOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N3O10P3/c1-2-11-32(25,26)14-19-4-6-20(15-33(27,28)12-3-18(23)24)7-9-21(8-5-19)16-34(29,30)13-10-31-17-22/h17H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid has a molecular weight of 549.44 g/mol, XLogP of 0.65, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 159982674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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