[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid

C4H13NO7P2 — CID 139914990

IUPAC[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
SMILESCOP(=O)(O)C(O)(CCN)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c1-12-14(10,11)4(6,2-3-5)13(7,8)9/h6H,2-3,5H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeySPTPFKIRBIWSJO-UHFFFAOYSA-N
MW249.10 g/mol
LogP-1.01
Rot. Bonds5

About [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid

[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid (PubChem CID 139914990) has the molecular formula C4H13NO7P2 and a molecular weight of 249.10 g/mol. Its IUPAC name is [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
PubChem CID139914990
Molecular FormulaC4H13NO7P2
Molecular Weight249.10 g/mol
Exact Mass249.02
IUPAC Name[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
SMILESCOP(=O)(O)C(O)(CCN)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c1-12-14(10,11)4(6,2-3-5)13(7,8)9/h6H,2-3,5H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeySPTPFKIRBIWSJO-UHFFFAOYSA-N
XLogP-1.01
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid?
The IUPAC name of [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid (CID 139914990) is [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid.
What is the SMILES notation for [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid?
The canonical SMILES for [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid is COP(=O)(O)C(O)(CCN)P(=O)(O)O.
What is the InChIKey of [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid?
The InChIKey is SPTPFKIRBIWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2/c1-12-14(10,11)4(6,2-3-5)13(7,8)9/h6H,2-3,5H2,1H3,(H,10,11)(H2,7,8,9).
What are the key properties of [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid?
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid has a molecular weight of 249.10 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid is sourced from PubChem (CID 139914990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).