[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid

C11H15N8O4P — CID 57408545

IUPAC[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
SMILESNc1ncnc2c1ncn2Cc1cn(CC(O)CP(=O)(O)O)nn1
InChIInChI=1S/C11H15N8O4P/c12-10-9-11(14-5-13-10)18(6-15-9)1-7-2-19(17-16-7)3-8(20)4-24(21,22)23/h2,5-6,8,20H,1,3-4H2,(H2,12,13,14)(H2,21,22,23)
InChIKeyFOLFEWJJTTXDDJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP-1.41
Rot. Bonds6

About [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid

[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid (PubChem CID 57408545) has the molecular formula C11H15N8O4P and a molecular weight of 354.27 g/mol. Its IUPAC name is [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
PubChem CID57408545
Molecular FormulaC11H15N8O4P
Molecular Weight354.27 g/mol
Exact Mass354.10
IUPAC Name[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
SMILESNc1ncnc2c1ncn2Cc1cn(CC(O)CP(=O)(O)O)nn1
InChIInChI=1S/C11H15N8O4P/c12-10-9-11(14-5-13-10)18(6-15-9)1-7-2-19(17-16-7)3-8(20)4-24(21,22)23/h2,5-6,8,20H,1,3-4H2,(H2,12,13,14)(H2,21,22,23)
InChIKeyFOLFEWJJTTXDDJ-UHFFFAOYSA-N
XLogP-1.41
TPSA178.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372086
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
CID 155969086
9-[[1-[(1R)-1-(4-fluorophenyl)propyl]triazol-4-yl]methyl]purin-6-amine
CID 167910593
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid?
The IUPAC name of [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid (CID 57408545) is [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid.
What is the SMILES notation for [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid?
The canonical SMILES for [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid is Nc1ncnc2c1ncn2Cc1cn(CC(O)CP(=O)(O)O)nn1.
What is the InChIKey of [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid?
The InChIKey is FOLFEWJJTTXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N8O4P/c12-10-9-11(14-5-13-10)18(6-15-9)1-7-2-19(17-16-7)3-8(20)4-24(21,22)23/h2,5-6,8,20H,1,3-4H2,(H2,12,13,14)(H2,21,22,23).
What are the key properties of [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid?
[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid has a molecular weight of 354.27 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 57408545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).