[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C10H16N5O5PS — CID 14555969

IUPAC[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESCSc1nc(N)c2ncn(CC(CO)OCP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O5PS/c1-22-10-13-8(11)7-9(14-10)15(4-12-7)2-6(3-16)20-5-21(17,18)19/h4,6,16H,2-3,5H2,1H3,(H2,11,13,14)(H2,17,18,19)
InChIKeyMOJFNAMFZFXUNE-UHFFFAOYSA-N
MW349.31 g/mol
LogP-0.36
Rot. Bonds7

About [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 14555969) has the molecular formula C10H16N5O5PS and a molecular weight of 349.31 g/mol. Its IUPAC name is [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID14555969
Molecular FormulaC10H16N5O5PS
Molecular Weight349.31 g/mol
Exact Mass349.06
IUPAC Name[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESCSc1nc(N)c2ncn(CC(CO)OCP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O5PS/c1-22-10-13-8(11)7-9(14-10)15(4-12-7)2-6(3-16)20-5-21(17,18)19/h4,6,16H,2-3,5H2,1H3,(H2,11,13,14)(H2,17,18,19)
InChIKeyMOJFNAMFZFXUNE-UHFFFAOYSA-N
XLogP-0.36
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 14555969) is [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is CSc1nc(N)c2ncn(CC(CO)OCP(=O)(O)O)c2n1.
What is the InChIKey of [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is MOJFNAMFZFXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5PS/c1-22-10-13-8(11)7-9(14-10)15(4-12-7)2-6(3-16)20-5-21(17,18)19/h4,6,16H,2-3,5H2,1H3,(H2,11,13,14)(H2,17,18,19).
What are the key properties of [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 349.31 g/mol, XLogP of -0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 14555969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).