(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

C15H19N7O4 — CID 67923835

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCn4ccnc4)ncnc32)C(O)C1O
InChIInChI=1S/C15H19N7O4/c23-5-9-11(24)12(25)15(26-9)22-8-20-10-13(18-6-19-14(10)22)17-2-4-21-3-1-16-7-21/h1,3,6-9,11-12,15,23-25H,2,4-5H2,(H,17,18,19)/t9-,11?,12?,15-/m1/s1
InChIKeyRUFJPRAVKGUZQT-HGOJYGERSA-N
MW361.36 g/mol
LogP-1.25
Rot. Bonds6

About (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 67923835) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID67923835
Molecular FormulaC15H19N7O4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCn4ccnc4)ncnc32)C(O)C1O
InChIInChI=1S/C15H19N7O4/c23-5-9-11(24)12(25)15(26-9)22-8-20-10-13(18-6-19-14(10)22)17-2-4-21-3-1-16-7-21/h1,3,6-9,11-12,15,23-25H,2,4-5H2,(H,17,18,19)/t9-,11?,12?,15-/m1/s1
InChIKeyRUFJPRAVKGUZQT-HGOJYGERSA-N
XLogP-1.25
TPSA143.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol (CID 67923835) is (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCn4ccnc4)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is RUFJPRAVKGUZQT-HGOJYGERSA-N. The full InChI is InChI=1S/C15H19N7O4/c23-5-9-11(24)12(25)15(26-9)22-8-20-10-13(18-6-19-14(10)22)17-2-4-21-3-1-16-7-21/h1,3,6-9,11-12,15,23-25H,2,4-5H2,(H,17,18,19)/t9-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 361.36 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 67923835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).