(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid

C6H17NO7P2 — CID 90454362

IUPAC(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
SMILESCC(N)CC(C)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO7P2/c1-4(3-5(2)7)6(8,15(9,10)11)16(12,13)14/h4-5,8H,3,7H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyLEQGNAUBYJPTNF-UHFFFAOYSA-N
MW277.15 g/mol
LogP-0.64
Rot. Bonds5

About (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid

(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid (PubChem CID 90454362) has the molecular formula C6H17NO7P2 and a molecular weight of 277.15 g/mol. Its IUPAC name is (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid.

Molecular Properties

Compound Name(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
PubChem CID90454362
Molecular FormulaC6H17NO7P2
Molecular Weight277.15 g/mol
Exact Mass277.05
IUPAC Name(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
SMILESCC(N)CC(C)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO7P2/c1-4(3-5(2)7)6(8,15(9,10)11)16(12,13)14/h4-5,8H,3,7H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyLEQGNAUBYJPTNF-UHFFFAOYSA-N
XLogP-0.64
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.15
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid?
The IUPAC name of (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid (CID 90454362) is (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid.
What is the SMILES notation for (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid?
The canonical SMILES for (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid is CC(N)CC(C)C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid?
The InChIKey is LEQGNAUBYJPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17NO7P2/c1-4(3-5(2)7)6(8,15(9,10)11)16(12,13)14/h4-5,8H,3,7H2,1-2H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid?
(4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid has a molecular weight of 277.15 g/mol, XLogP of -0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid is sourced from PubChem (CID 90454362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).