2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid

C16H29NO9P2 — CID 155789710

IUPAC2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid
SMILESCN(Cc1cc(CCP(=O)(O)O)cc(CCP(=O)(O)O)c1)C(CO)(CO)CO
InChIInChI=1S/C16H29NO9P2/c1-17(16(10-18,11-19)12-20)9-15-7-13(2-4-27(21,22)23)6-14(8-15)3-5-28(24,25)26/h6-8,18-20H,2-5,9-12H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyXVTVZADLBGXJJH-UHFFFAOYSA-N
MW441.35 g/mol
LogP-0.73
Rot. Bonds12

About 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid

2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid (PubChem CID 155789710) has the molecular formula C16H29NO9P2 and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid
PubChem CID155789710
Molecular FormulaC16H29NO9P2
Molecular Weight441.35 g/mol
Exact Mass441.13
IUPAC Name2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid
SMILESCN(Cc1cc(CCP(=O)(O)O)cc(CCP(=O)(O)O)c1)C(CO)(CO)CO
InChIInChI=1S/C16H29NO9P2/c1-17(16(10-18,11-19)12-20)9-15-7-13(2-4-27(21,22)23)6-14(8-15)3-5-28(24,25)26/h6-8,18-20H,2-5,9-12H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyXVTVZADLBGXJJH-UHFFFAOYSA-N
XLogP-0.73
TPSA178.99 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid?
The IUPAC name of 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid (CID 155789710) is 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid is CN(Cc1cc(CCP(=O)(O)O)cc(CCP(=O)(O)O)c1)C(CO)(CO)CO.
What is the InChIKey of 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid?
The InChIKey is XVTVZADLBGXJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO9P2/c1-17(16(10-18,11-19)12-20)9-15-7-13(2-4-27(21,22)23)6-14(8-15)3-5-28(24,25)26/h6-8,18-20H,2-5,9-12H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid?
2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid has a molecular weight of 441.35 g/mol, XLogP of -0.73, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]-5-(2-phosphonoethyl)phenyl]ethylphosphonic acid is sourced from PubChem (CID 155789710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).