2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile

C20H22N6O4 — CID 10179756

IUPAC2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22N6O4/c21-7-5-12-1-3-13(4-2-12)6-8-22-18-15-19(24-10-23-18)26(11-25-15)20-17(29)16(28)14(9-27)30-20/h1-4,10-11,14,16-17,20,27-29H,5-6,8-9H2,(H,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyUCBJFRJLUXKOTI-WVSUBDOOSA-N
MW410.43 g/mol
LogP0.16
Rot. Bonds7

About 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile

2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile (PubChem CID 10179756) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
PubChem CID10179756
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22N6O4/c21-7-5-12-1-3-13(4-2-12)6-8-22-18-15-19(24-10-23-18)26(11-25-15)20-17(29)16(28)14(9-27)30-20/h1-4,10-11,14,16-17,20,27-29H,5-6,8-9H2,(H,22,23,24)/t14-,16-,17-,20-/m1/s1
InChIKeyUCBJFRJLUXKOTI-WVSUBDOOSA-N
XLogP0.16
TPSA149.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(thiophen-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 86676862
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile?
The IUPAC name of 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) is 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile is N#CCc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile?
The InChIKey is UCBJFRJLUXKOTI-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H22N6O4/c21-7-5-12-1-3-13(4-2-12)6-8-22-18-15-19(24-10-23-18)26(11-25-15)20-17(29)16(28)14(9-27)30-20/h1-4,10-11,14,16-17,20,27-29H,5-6,8-9H2,(H,22,23,24)/t14-,16-,17-,20-/m1/s1.
What are the key properties of 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile?
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile has a molecular weight of 410.43 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile is sourced from PubChem (CID 10179756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).