[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid

C8H12N5O4P — CID 135336572

IUPAC[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)CP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(14)2-18(15,16)17/h3-5,14H,1-2H2,(H2,9,10,11)(H2,15,16,17)/t5-/m0/s1
InChIKeyTYEZRQOESRUYMC-YFKPBYRVSA-N
MW273.19 g/mol
LogP-1.05
Rot. Bonds4

About [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid

[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid (PubChem CID 135336572) has the molecular formula C8H12N5O4P and a molecular weight of 273.19 g/mol. Its IUPAC name is [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
PubChem CID135336572
Molecular FormulaC8H12N5O4P
Molecular Weight273.19 g/mol
Exact Mass273.06
IUPAC Name[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)CP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(14)2-18(15,16)17/h3-5,14H,1-2H2,(H2,9,10,11)(H2,15,16,17)/t5-/m0/s1
InChIKeyTYEZRQOESRUYMC-YFKPBYRVSA-N
XLogP-1.05
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
CID 57408545
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
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
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
9-(3-fluoro-3-methoxy-2-phosphanylpropyl)purin-6-amine
CID 68636068

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid?
The IUPAC name of [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid (CID 135336572) is [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid.
What is the SMILES notation for [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid?
The canonical SMILES for [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid is Nc1ncnc2c1ncn2C[C@H](O)CP(=O)(O)O.
What is the InChIKey of [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid?
The InChIKey is TYEZRQOESRUYMC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(14)2-18(15,16)17/h3-5,14H,1-2H2,(H2,9,10,11)(H2,15,16,17)/t5-/m0/s1.
What are the key properties of [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid?
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid has a molecular weight of 273.19 g/mol, XLogP of -1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 135336572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).