(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol

C18H21N5O3 — CID 174151376

IUPAC(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CCc2ccccc2)C1O
InChIInChI=1S/C18H21N5O3/c19-16-14-17(21-9-20-16)23(10-22-14)18-15(25)12(13(8-24)26-18)7-6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15,18,24-25H,6-8H2,(H2,19,20,21)/t12-,13+,15?,18+/m0/s1
InChIKeyXFGXTGRZIIHTIF-VKBXJKCPSA-N
MW355.40 g/mol
LogP0.91
Rot. Bonds5

About (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol

(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol (PubChem CID 174151376) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
PubChem CID174151376
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CCc2ccccc2)C1O
InChIInChI=1S/C18H21N5O3/c19-16-14-17(21-9-20-16)23(10-22-14)18-15(25)12(13(8-24)26-18)7-6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15,18,24-25H,6-8H2,(H2,19,20,21)/t12-,13+,15?,18+/m0/s1
InChIKeyXFGXTGRZIIHTIF-VKBXJKCPSA-N
XLogP0.91
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylsulfanylethyl)oxolan-3-ol
CID 23259119
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 12800105

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol?
The IUPAC name of (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol (CID 174151376) is (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol?
The canonical SMILES for (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CCc2ccccc2)C1O.
What is the InChIKey of (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol?
The InChIKey is XFGXTGRZIIHTIF-VKBXJKCPSA-N. The full InChI is InChI=1S/C18H21N5O3/c19-16-14-17(21-9-20-16)23(10-22-14)18-15(25)12(13(8-24)26-18)7-6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15,18,24-25H,6-8H2,(H2,19,20,21)/t12-,13+,15?,18+/m0/s1.
What are the key properties of (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol?
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol has a molecular weight of 355.40 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol is sourced from PubChem (CID 174151376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).