(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol

C20H25N5O5 — CID 71267798

IUPAC(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C20H25N5O5/c1-11(15(27)12-6-4-3-5-7-12)24(2)18-14-19(22-9-21-18)25(10-23-14)20-17(29)16(28)13(8-26)30-20/h3-7,9-11,13,15-17,20,26-29H,8H2,1-2H3/t11-,13-,15-,16?,17+,20-/m1/s1
InChIKeyWXJOQFONLADABH-NZUSRGFHSA-N
MW415.45 g/mol
LogP-0.00
Rot. Bonds6

About (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 71267798) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID71267798
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C20H25N5O5/c1-11(15(27)12-6-4-3-5-7-12)24(2)18-14-19(22-9-21-18)25(10-23-14)20-17(29)16(28)13(8-26)30-20/h3-7,9-11,13,15-17,20,26-29H,8H2,1-2H3/t11-,13-,15-,16?,17+,20-/m1/s1
InChIKeyWXJOQFONLADABH-NZUSRGFHSA-N
XLogP-0.00
TPSA136.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol (CID 71267798) is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol is C[C@H]([C@@H](O)c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is WXJOQFONLADABH-NZUSRGFHSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-11(15(27)12-6-4-3-5-7-12)24(2)18-14-19(22-9-21-18)25(10-23-14)20-17(29)16(28)13(8-26)30-20/h3-7,9-11,13,15-17,20,26-29H,8H2,1-2H3/t11-,13-,15-,16?,17+,20-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 415.45 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 71267798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).