[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid

C6H15N4O5P — CID 71816115

IUPAC[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid
SMILESCC(=O)N(O)CCC(N=C(N)N)P(=O)(O)O
InChIInChI=1S/C6H15N4O5P/c1-4(11)10(12)3-2-5(9-6(7)8)16(13,14)15/h5,12H,2-3H2,1H3,(H4,7,8,9)(H2,13,14,15)
InChIKeyBLYJTCWDYBRVBJ-UHFFFAOYSA-N
MW254.18 g/mol
LogP-1.61
Rot. Bonds5

About [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid

[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid (PubChem CID 71816115) has the molecular formula C6H15N4O5P and a molecular weight of 254.18 g/mol. Its IUPAC name is [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid
PubChem CID71816115
Molecular FormulaC6H15N4O5P
Molecular Weight254.18 g/mol
Exact Mass254.08
IUPAC Name[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid
SMILESCC(=O)N(O)CCC(N=C(N)N)P(=O)(O)O
InChIInChI=1S/C6H15N4O5P/c1-4(11)10(12)3-2-5(9-6(7)8)16(13,14)15/h5,12H,2-3H2,1H3,(H4,7,8,9)(H2,13,14,15)
InChIKeyBLYJTCWDYBRVBJ-UHFFFAOYSA-N
XLogP-1.61
TPSA162.47 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diazanium;N-(3-azido-3-phosphonatopropyl)-N-hydroxyacetamide
CID 71522022
[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate
CID 71816118
[3-[acetyl(hydroxy)amino]-1-(4-phenyltriazol-1-yl)propyl]phosphonic acid
CID 71545889
3-[acetyl(hydroxy)amino]propyl-methoxyphosphinic acid
CID 140747508
[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid
CID 53387869
acetamide;phosphonomethylphosphonic acid
CID 19382971
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
CID 13417378
[3-(dimethylamino)-1-(ethyliminomethylideneamino)propyl]phosphonic acid
CID 25127996
N-heptyl-N-hydroxyacetamide
CID 71399613
[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759

Frequently Asked Questions

What is the IUPAC name of [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid?
The IUPAC name of [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid (CID 71816115) is [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid.
What is the SMILES notation for [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid?
The canonical SMILES for [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid is CC(=O)N(O)CCC(N=C(N)N)P(=O)(O)O.
What is the InChIKey of [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid?
The InChIKey is BLYJTCWDYBRVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N4O5P/c1-4(11)10(12)3-2-5(9-6(7)8)16(13,14)15/h5,12H,2-3H2,1H3,(H4,7,8,9)(H2,13,14,15).
What are the key properties of [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid?
[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid has a molecular weight of 254.18 g/mol, XLogP of -1.61, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid is sourced from PubChem (CID 71816115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).