[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

C20H25N6O5P — CID 143911841

IUPAC[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)Oc2ccccc2)OC1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C20H25N6O5P/c1-13-10-15(11-29-32(27,28)31-14-6-3-2-4-7-14)30-19(13)26-12-22-16-17(25-8-5-9-25)23-20(21)24-18(16)26/h2-4,6-7,12-13,15,19H,5,8-11H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyWEVVLJXIGJUMQA-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.74
Rot. Bonds7

About [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (PubChem CID 143911841) has the molecular formula C20H25N6O5P and a molecular weight of 460.43 g/mol. Its IUPAC name is [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
PubChem CID143911841
Molecular FormulaC20H25N6O5P
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Name[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)Oc2ccccc2)OC1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C20H25N6O5P/c1-13-10-15(11-29-32(27,28)31-14-6-3-2-4-7-14)30-19(13)26-12-22-16-17(25-8-5-9-25)23-20(21)24-18(16)26/h2-4,6-7,12-13,15,19H,5,8-11H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyWEVVLJXIGJUMQA-UHFFFAOYSA-N
XLogP2.74
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
CID 143911826
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606398
propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606348
propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606342
2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123987892
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 138492411
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 46837027
methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 66576577
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53318814
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041

Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The IUPAC name of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (CID 143911841) is [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.
What is the SMILES notation for [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The canonical SMILES for [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is CC1CC(COP(=O)(O)Oc2ccccc2)OC1n1cnc2c(N3CCC3)nc(N)nc21.
What is the InChIKey of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The InChIKey is WEVVLJXIGJUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N6O5P/c1-13-10-15(11-29-32(27,28)31-14-6-3-2-4-7-14)30-19(13)26-12-22-16-17(25-8-5-9-25)23-20(21)24-18(16)26/h2-4,6-7,12-13,15,19H,5,8-11H2,1H3,(H,27,28)(H2,21,23,24).
What are the key properties of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate has a molecular weight of 460.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is sourced from PubChem (CID 143911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).