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

C15H18N6O4S — CID 57222709

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4nccs4)ncnc32)C(O)C1O
InChIInChI=1S/C15H18N6O4S/c22-5-8-11(23)12(24)15(25-8)21-7-20-10-13(18-6-19-14(10)21)17-2-1-9-16-3-4-26-9/h3-4,6-8,11-12,15,22-24H,1-2,5H2,(H,17,18,19)/t8-,11?,12?,15-/m1/s1
InChIKeySZPUFLDMISKTAY-QPNWHGLRSA-N
MW378.41 g/mol
LogP-0.45
Rot. Bonds6

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

(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 57222709) has the molecular formula C15H18N6O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID57222709
Molecular FormulaC15H18N6O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4nccs4)ncnc32)C(O)C1O
InChIInChI=1S/C15H18N6O4S/c22-5-8-11(23)12(24)15(25-8)21-7-20-10-13(18-6-19-14(10)21)17-2-1-9-16-3-4-26-9/h3-4,6-8,11-12,15,22-24H,1-2,5H2,(H,17,18,19)/t8-,11?,12?,15-/m1/s1
InChIKeySZPUFLDMISKTAY-QPNWHGLRSA-N
XLogP-0.45
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67069258
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-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
CID 67923835
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
CID 10179756
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 57222709) is (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCc4nccs4)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is SZPUFLDMISKTAY-QPNWHGLRSA-N. The full InChI is InChI=1S/C15H18N6O4S/c22-5-8-11(23)12(24)15(25-8)21-7-20-10-13(18-6-19-14(10)21)17-2-1-9-16-3-4-26-9/h3-4,6-8,11-12,15,22-24H,1-2,5H2,(H,17,18,19)/t8-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 378.41 g/mol, XLogP of -0.45, 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-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 57222709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).