(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H17N5O5S — CID 171356754

IUPAC(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccc5nocc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O5S/c24-4-12-14(25)15(26)18(28-12)23-8-21-13-16(23)19-7-20-17(13)29-6-9-1-2-11-10(3-9)5-27-22-11/h1-3,5,7-8,12,14-15,18,24-26H,4,6H2/t12-,14-,15-,18-/m1/s1
InChIKeyMAKJLHMDMPANPF-SCFUHWHPSA-N
MW415.43 g/mol
LogP0.87
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 171356754) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID171356754
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccc5nocc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O5S/c24-4-12-14(25)15(26)18(28-12)23-8-21-13-16(23)19-7-20-17(13)29-6-9-1-2-11-10(3-9)5-27-22-11/h1-3,5,7-8,12,14-15,18,24-26H,4,6H2/t12-,14-,15-,18-/m1/s1
InChIKeyMAKJLHMDMPANPF-SCFUHWHPSA-N
XLogP0.87
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3009578
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138984321
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 171356754) is (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc5nocc5c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MAKJLHMDMPANPF-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H17N5O5S/c24-4-12-14(25)15(26)18(28-12)23-8-21-13-16(23)19-7-20-17(13)29-6-9-1-2-11-10(3-9)5-27-22-11/h1-3,5,7-8,12,14-15,18,24-26H,4,6H2/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 415.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 171356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).