[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid

C6H16N2O7P2 — CID 57305656

IUPAC[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid
SMILES[H]/N=C(/CC(O)(P(=O)(O)O)P(=O)(O)O)C(C)NC
InChIInChI=1S/C6H16N2O7P2/c1-4(8-2)5(7)3-6(9,16(10,11)12)17(13,14)15/h4,7-9H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/b7-5-
InChIKeyDJQLLVUGOCKDIT-ALCCZGGFSA-N
MW290.15 g/mol
LogP-0.99
Rot. Bonds6

About [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid

[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid (PubChem CID 57305656) has the molecular formula C6H16N2O7P2 and a molecular weight of 290.15 g/mol. Its IUPAC name is [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid
PubChem CID57305656
Molecular FormulaC6H16N2O7P2
Molecular Weight290.15 g/mol
Exact Mass290.04
IUPAC Name[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid
SMILES[H]/N=C(/CC(O)(P(=O)(O)O)P(=O)(O)O)C(C)NC
InChIInChI=1S/C6H16N2O7P2/c1-4(8-2)5(7)3-6(9,16(10,11)12)17(13,14)15/h4,7-9H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/b7-5-
InChIKeyDJQLLVUGOCKDIT-ALCCZGGFSA-N
XLogP-0.99
TPSA171.17 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.15
LogP ≤ 5-0.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(6-amino-1-hydroxy-5-imino-1-phosphonoheptyl)phosphonic acid
CID 57238811
(2S)-3-imino-N-methylbutan-2-amine
CID 147887389
3-imino-N,4-dimethylhexan-2-amine
CID 146640500
(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid
CID 154148068
[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
CID 162426140
(2-amino-1-hydroxy-4-imino-3-methyl-1-phosphonopentyl)phosphonic acid
CID 154186922
[2,4-dimethyl-3-(methylamino)pentan-3-yl]phosphonic acid
CID 19773797
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930
(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
CID 16750060
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
(2R)-2-(methylamino)propanethioic S-acid
CID 141057590
dihydrogen phosphate;tetramethylphosphanium
CID 71359633

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid (CID 57305656) is [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid is [H]/N=C(/CC(O)(P(=O)(O)O)P(=O)(O)O)C(C)NC.
What is the InChIKey of [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid?
The InChIKey is DJQLLVUGOCKDIT-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H16N2O7P2/c1-4(8-2)5(7)3-6(9,16(10,11)12)17(13,14)15/h4,7-9H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/b7-5-.
What are the key properties of [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid?
[1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid has a molecular weight of 290.15 g/mol, XLogP of -0.99, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-imino-4-(methylamino)-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 57305656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).