[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid

C10H21NO10P2 — CID 118886808

IUPAC[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid
SMILESCOCC(=O)OC(C)C(=O)NCCC(O)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C10H21NO10P2/c1-7(21-8(12)6-20-2)9(13)11-5-4-10(14,22(3,15)16)23(17,18)19/h7,14H,4-6H2,1-3H3,(H,11,13)(H,15,16)(H2,17,18,19)
InChIKeyYOPHMIXRYHBZBZ-UHFFFAOYSA-N
MW377.22 g/mol
LogP-1.21
Rot. Bonds9

About [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid

[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid (PubChem CID 118886808) has the molecular formula C10H21NO10P2 and a molecular weight of 377.22 g/mol. Its IUPAC name is [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid
PubChem CID118886808
Molecular FormulaC10H21NO10P2
Molecular Weight377.22 g/mol
Exact Mass377.06
IUPAC Name[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid
SMILESCOCC(=O)OC(C)C(=O)NCCC(O)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C10H21NO10P2/c1-7(21-8(12)6-20-2)9(13)11-5-4-10(14,22(3,15)16)23(17,18)19/h7,14H,4-6H2,1-3H3,(H,11,13)(H,15,16)(H2,17,18,19)
InChIKeyYOPHMIXRYHBZBZ-UHFFFAOYSA-N
XLogP-1.21
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid (CID 118886808) is [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid is COCC(=O)OC(C)C(=O)NCCC(O)(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid?
The InChIKey is YOPHMIXRYHBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO10P2/c1-7(21-8(12)6-20-2)9(13)11-5-4-10(14,22(3,15)16)23(17,18)19/h7,14H,4-6H2,1-3H3,(H,11,13)(H,15,16)(H2,17,18,19).
What are the key properties of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid?
[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid has a molecular weight of 377.22 g/mol, XLogP of -1.21, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid is sourced from PubChem (CID 118886808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).