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

C16H25N6O5P — CID 143911826

IUPAC[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC1CC(C)C(n2cnc3c(N4CCC4)nc(N)nc32)O1
InChIInChI=1S/C16H25N6O5P/c1-3-25-28(23,24)26-8-11-7-10(2)15(27-11)22-9-18-12-13(21-5-4-6-21)19-16(17)20-14(12)22/h9-11,15H,3-8H2,1-2H3,(H,23,24)(H2,17,19,20)
InChIKeyCSXWHZWBIPXWPG-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.70
Rot. Bonds7

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

[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate (PubChem CID 143911826) has the molecular formula C16H25N6O5P and a molecular weight of 412.39 g/mol. Its IUPAC name is [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
PubChem CID143911826
Molecular FormulaC16H25N6O5P
Molecular Weight412.39 g/mol
Exact Mass412.16
IUPAC Name[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC1CC(C)C(n2cnc3c(N4CCC4)nc(N)nc32)O1
InChIInChI=1S/C16H25N6O5P/c1-3-25-28(23,24)26-8-11-7-10(2)15(27-11)22-9-18-12-13(21-5-4-6-21)19-16(17)20-14(12)22/h9-11,15H,3-8H2,1-2H3,(H,23,24)(H2,17,19,20)
InChIKeyCSXWHZWBIPXWPG-UHFFFAOYSA-N
XLogP1.70
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.70
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 phenyl hydrogen phosphate
CID 143911841
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
ethane;N-[9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-yl]-2-methylpropanamide
CID 145444547
9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 54006946
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
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
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844

Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate?
The IUPAC name of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate (CID 143911826) is [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate.
What is the SMILES notation for [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate?
The canonical SMILES for [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate is CCOP(=O)(O)OCC1CC(C)C(n2cnc3c(N4CCC4)nc(N)nc32)O1.
What is the InChIKey of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate?
The InChIKey is CSXWHZWBIPXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O5P/c1-3-25-28(23,24)26-8-11-7-10(2)15(27-11)22-9-18-12-13(21-5-4-6-21)19-16(17)20-14(12)22/h9-11,15H,3-8H2,1-2H3,(H,23,24)(H2,17,19,20).
What are the key properties of [5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate?
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate has a molecular weight of 412.39 g/mol, XLogP of 1.70, 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 ethyl hydrogen phosphate is sourced from PubChem (CID 143911826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).