[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C18H22N5O7P — CID 5153147

IUPAC[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(n2cnc3c(NCC(O)c4ccccc4)ncnc32)CC1O
InChIInChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28)
InChIKeyXQQQZMWASYSYAT-UHFFFAOYSA-N
MW451.38 g/mol
LogP0.73
Rot. Bonds8

About [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 5153147) has the molecular formula C18H22N5O7P and a molecular weight of 451.38 g/mol. Its IUPAC name is [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID5153147
Molecular FormulaC18H22N5O7P
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(n2cnc3c(NCC(O)c4ccccc4)ncnc32)CC1O
InChIInChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28)
InChIKeyXQQQZMWASYSYAT-UHFFFAOYSA-N
XLogP0.73
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90971938
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 5153147) is [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(n2cnc3c(NCC(O)c4ccccc4)ncnc32)CC1O.
What is the InChIKey of [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XQQQZMWASYSYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28).
What are the key properties of [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 451.38 g/mol, XLogP of 0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 5153147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).