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

C18H21N5O3S — CID 10407895

IUPAC(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N5O3S/c1-27-8-12-14(24)15(25)18(26-12)23-10-22-13-16(20-9-21-17(13)23)19-7-11-5-3-2-4-6-11/h2-6,9-10,12,14-15,18,24-25H,7-8H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyNPIWPIICDHOOPX-SCFUHWHPSA-N
MW387.47 g/mol
LogP1.42
Rot. Bonds6

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

(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 10407895) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID10407895
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N5O3S/c1-27-8-12-14(24)15(25)18(26-12)23-10-22-13-16(20-9-21-17(13)23)19-7-11-5-3-2-4-6-11/h2-6,9-10,12,14-15,18,24-25H,7-8H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyNPIWPIICDHOOPX-SCFUHWHPSA-N
XLogP1.42
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 10407895) is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is NPIWPIICDHOOPX-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-27-8-12-14(24)15(25)18(26-12)23-10-22-13-16(20-9-21-17(13)23)19-7-11-5-3-2-4-6-11/h2-6,9-10,12,14-15,18,24-25H,7-8H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 387.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 10407895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).