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

C20H25N5O3S — CID 46876041

IUPAC(2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCSC[C@H]1OC(n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O3S/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(28-20)9-29-2/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
InChIKeyXCTRQRHFHPLBKD-MPCWCVPMSA-N
MW415.52 g/mol
LogP1.85
Rot. Bonds7

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

(2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 46876041) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID46876041
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCSC[C@H]1OC(n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O3S/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(28-20)9-29-2/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
InChIKeyXCTRQRHFHPLBKD-MPCWCVPMSA-N
XLogP1.85
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 46876041) is (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is CSC[C@H]1OC(n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is XCTRQRHFHPLBKD-MPCWCVPMSA-N. The full InChI is InChI=1S/C20H25N5O3S/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(28-20)9-29-2/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 (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 415.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(methylsulfanylmethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).