(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol

C18H19N5O4 — CID 46876824

IUPAC(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
SMILESOC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-19-13-16(23)20-8-22-6-11(21-17(13)22)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24-26H,6-7H2/t11-,12+,14+,15+,18?/m1/s1
InChIKeyYFXFAXXXFDPKSO-HSNRXGLCSA-N
MW369.38 g/mol
LogP-0.03
Rot. Bonds3

About (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol

(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol (PubChem CID 46876824) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
PubChem CID46876824
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
SMILESOC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-19-13-16(23)20-8-22-6-11(21-17(13)22)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24-26H,6-7H2/t11-,12+,14+,15+,18?/m1/s1
InChIKeyYFXFAXXXFDPKSO-HSNRXGLCSA-N
XLogP-0.03
TPSA115.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol (CID 46876824) is (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol is OC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The InChIKey is YFXFAXXXFDPKSO-HSNRXGLCSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-19-13-16(23)20-8-22-6-11(21-17(13)22)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24-26H,6-7H2/t11-,12+,14+,15+,18?/m1/s1.
What are the key properties of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol has a molecular weight of 369.38 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-8-phenyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).