[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol

C18H19N5O2 — CID 57103058

IUPAC[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
SMILESCc1ccccc1CNc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO)O1
InChIInChI=1S/C18H19N5O2/c1-12-4-2-3-5-13(12)8-19-17-16-18(21-10-20-17)23(11-22-16)15-7-6-14(9-24)25-15/h2-7,10-11,14-15,24H,8-9H2,1H3,(H,19,20,21)/t14-,15+/m0/s1
InChIKeySIEKCVXSESMBGY-LSDHHAIUSA-N
MW337.38 g/mol
LogP2.19
Rot. Bonds5

About [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol

[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol (PubChem CID 57103058) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
PubChem CID57103058
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
SMILESCc1ccccc1CNc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO)O1
InChIInChI=1S/C18H19N5O2/c1-12-4-2-3-5-13(12)8-19-17-16-18(21-10-20-17)23(11-22-16)15-7-6-14(9-24)25-15/h2-7,10-11,14-15,24H,8-9H2,1H3,(H,19,20,21)/t14-,15+/m0/s1
InChIKeySIEKCVXSESMBGY-LSDHHAIUSA-N
XLogP2.19
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-methylpurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 59380884
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
CID 59949014
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
CID 68982747
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol (CID 57103058) is [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol is Cc1ccccc1CNc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO)O1.
What is the InChIKey of [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The InChIKey is SIEKCVXSESMBGY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12-4-2-3-5-13(12)8-19-17-16-18(21-10-20-17)23(11-22-16)15-7-6-14(9-24)25-15/h2-7,10-11,14-15,24H,8-9H2,1H3,(H,19,20,21)/t14-,15+/m0/s1.
What are the key properties of [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol has a molecular weight of 337.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol is sourced from PubChem (CID 57103058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).