[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid

C9H23NO7P2 — CID 25230517

IUPAC[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILES[2H]C([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2D3
InChIKeyMPBVHIBUJCELCL-BMSJAHLVSA-N
MW322.25 g/mol
LogP0.50
Rot. Bonds10

About [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 25230517) has the molecular formula C9H23NO7P2 and a molecular weight of 322.25 g/mol. Its IUPAC name is [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID25230517
Molecular FormulaC9H23NO7P2
Molecular Weight322.25 g/mol
Exact Mass322.11
IUPAC Name[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILES[2H]C([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2D3
InChIKeyMPBVHIBUJCELCL-BMSJAHLVSA-N
XLogP0.50
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
CID 11539227
strontium hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-3-[methyl(pentyl)amino]propyl]phosphinate
CID 45377824
sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
CID 174522578
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
CID 45275026
[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid
CID 158911689
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 167049968
[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776429
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
CID 54229980

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid (CID 25230517) is [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid is [2H]C([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is MPBVHIBUJCELCL-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2D3.
What are the key properties of [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 322.25 g/mol, XLogP of 0.50, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 25230517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).