(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol

C18H17N5O5S — CID 171816821

IUPAC(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(SCc4cc(-c5ccco5)on4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O5S/c1-9-14(24)15(25)18(27-9)23-8-21-13-16(23)19-7-20-17(13)29-6-10-5-12(28-22-10)11-3-2-4-26-11/h2-5,7-9,14-15,18,24-25H,6H2,1H3/t9-,14-,15-,18-/m1/s1
InChIKeyPMVRBWIDKZXMAM-POFSUORWSA-N
MW415.43 g/mol
LogP2.01
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816821) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816821
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(SCc4cc(-c5ccco5)on4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N5O5S/c1-9-14(24)15(25)18(27-9)23-8-21-13-16(23)19-7-20-17(13)29-6-10-5-12(28-22-10)11-3-2-4-26-11/h2-5,7-9,14-15,18,24-25H,6H2,1H3/t9-,14-,15-,18-/m1/s1
InChIKeyPMVRBWIDKZXMAM-POFSUORWSA-N
XLogP2.01
TPSA132.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816821) is (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(SCc4cc(-c5ccco5)on4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is PMVRBWIDKZXMAM-POFSUORWSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-9-14(24)15(25)18(27-9)23-8-21-13-16(23)19-7-20-17(13)29-6-10-5-12(28-22-10)11-3-2-4-26-11/h2-5,7-9,14-15,18,24-25H,6H2,1H3/t9-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 415.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).