[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid

C5H18N2O12P4 — CID 23134828

IUPAC[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCC(CN)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H18N2O12P4/c1-3(2-6)7(4(20(8,9)10)21(11,12)13)5(22(14,15)16)23(17,18)19/h3-5H,2,6H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyAGEDRVKHXUWACM-UHFFFAOYSA-N
MW422.10 g/mol
LogP-2.09
Rot. Bonds8

About [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid

[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 23134828) has the molecular formula C5H18N2O12P4 and a molecular weight of 422.10 g/mol. Its IUPAC name is [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
PubChem CID23134828
Molecular FormulaC5H18N2O12P4
Molecular Weight422.10 g/mol
Exact Mass421.98
IUPAC Name[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCC(CN)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H18N2O12P4/c1-3(2-6)7(4(20(8,9)10)21(11,12)13)5(22(14,15)16)23(17,18)19/h3-5H,2,6H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyAGEDRVKHXUWACM-UHFFFAOYSA-N
XLogP-2.09
TPSA259.38 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.10
LogP ≤ 5-2.09
H-Bond Donors ≤ 59
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 [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid (CID 23134828) is [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid is CC(CN)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is AGEDRVKHXUWACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H18N2O12P4/c1-3(2-6)7(4(20(8,9)10)21(11,12)13)5(22(14,15)16)23(17,18)19/h3-5H,2,6H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 422.10 g/mol, XLogP of -2.09, 8 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 23134828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).