(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid

C4H12N2O6P2 — CID 154148068

IUPAC(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid
SMILES[H]/N=C(\N)CC(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12N2O6P2/c1-4(2-3(5)6,13(7,8)9)14(10,11)12/h2H2,1H3,(H3,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyCYLQJCKASLPYRG-UHFFFAOYSA-N
MW246.10 g/mol
LogP-0.62
Rot. Bonds4

About (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid

(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid (PubChem CID 154148068) has the molecular formula C4H12N2O6P2 and a molecular weight of 246.10 g/mol. Its IUPAC name is (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid
PubChem CID154148068
Molecular FormulaC4H12N2O6P2
Molecular Weight246.10 g/mol
Exact Mass246.02
IUPAC Name(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid
SMILES[H]/N=C(\N)CC(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12N2O6P2/c1-4(2-3(5)6,13(7,8)9)14(10,11)12/h2H2,1H3,(H3,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyCYLQJCKASLPYRG-UHFFFAOYSA-N
XLogP-0.62
TPSA164.93 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.10
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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4,4-difluoropentanimidamide
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methanamine;propanimidamide
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(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
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3-[(2-methylpropan-2-yl)oxy]propanimidamide
CID 29002991
5-hydroxy-5-methylhexanimidamide
CID 159996634
2-methyl-2-nitrosopropanimidamide
CID 55282032
butanediimidamide;dihydrochloride
CID 88614640
3-indol-1-yl-3-methylbutanimidamide
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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid?
The IUPAC name of (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid (CID 154148068) is (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid.
What is the SMILES notation for (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid?
The canonical SMILES for (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid is [H]/N=C(\N)CC(C)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid?
The InChIKey is CYLQJCKASLPYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O6P2/c1-4(2-3(5)6,13(7,8)9)14(10,11)12/h2H2,1H3,(H3,5,6)(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid?
(4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid has a molecular weight of 246.10 g/mol, XLogP of -0.62, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-imino-2-phosphonobutan-2-yl)phosphonic acid is sourced from PubChem (CID 154148068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).