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

C20H25N5O3S — CID 10788003

IUPAC(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O3S/c1-12(2)29-9-14-16(26)17(27)20(28-14)25-11-24-15-18(22-10-23-19(15)25)21-8-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyHLWHTPRJJVEESS-WVSUBDOOSA-N
MW415.52 g/mol
LogP2.20
Rot. Bonds7

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

(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 10788003) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol
PubChem CID10788003
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O3S/c1-12(2)29-9-14-16(26)17(27)20(28-14)25-11-24-15-18(22-10-23-19(15)25)21-8-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyHLWHTPRJJVEESS-WVSUBDOOSA-N
XLogP2.20
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 ≤ 52.20
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-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol (CID 10788003) is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol is CC(C)SC[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-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is HLWHTPRJJVEESS-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-12(2)29-9-14-16(26)17(27)20(28-14)25-11-24-15-18(22-10-23-19(15)25)21-8-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 415.52 g/mol, XLogP of 2.20, 7 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-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 10788003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).