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

C20H25N5O4 — CID 22986922

IUPAC(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20-17(27)16(26)14(29-20)9-28-2/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20-/m1/s1
InChIKeyXLULWCYIRCLOLJ-CPJTVBMOSA-N
MW399.45 g/mol
LogP1.13
Rot. Bonds7

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

(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 22986922) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID22986922
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20-17(27)16(26)14(29-20)9-28-2/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20-/m1/s1
InChIKeyXLULWCYIRCLOLJ-CPJTVBMOSA-N
XLogP1.13
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 95560754
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 57239848
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44755125

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 22986922) is (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is COC[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is XLULWCYIRCLOLJ-CPJTVBMOSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20-17(27)16(26)14(29-20)9-28-2/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 22986922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).