(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C21H22N6O4S2 — CID 46876086

IUPAC(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H22N6O4S2/c28-16-13(8-32-21-26-12-3-1-2-4-14(12)33-21)31-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,13,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20?/m1/s1
InChIKeyJUORZCHUIVNQPV-VFVMOEFCSA-N
MW486.58 g/mol
LogP2.05
Rot. Bonds6

About (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876086) has the molecular formula C21H22N6O4S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876086
Molecular FormulaC21H22N6O4S2
Molecular Weight486.58 g/mol
Exact Mass486.11
IUPAC Name(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H22N6O4S2/c28-16-13(8-32-21-26-12-3-1-2-4-14(12)33-21)31-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,13,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20?/m1/s1
InChIKeyJUORZCHUIVNQPV-VFVMOEFCSA-N
XLogP2.05
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46876086) is (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JUORZCHUIVNQPV-VFVMOEFCSA-N. The full InChI is InChI=1S/C21H22N6O4S2/c28-16-13(8-32-21-26-12-3-1-2-4-14(12)33-21)31-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,13,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20?/m1/s1.
What are the key properties of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 486.58 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).