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

C19H21N5O4 — CID 46876318

IUPAC(3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13-,15-,16-,19?/m0/s1
InChIKeyRRIMGHYVFLDJCX-GHGWNVDSSA-N
MW383.41 g/mol
LogP-0.16
Rot. Bonds4

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

(3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876318) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876318
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13-,15-,16-,19?/m0/s1
InChIKeyRRIMGHYVFLDJCX-GHGWNVDSSA-N
XLogP-0.16
TPSA115.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876318) is (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](Cc4ccccc4)N=C32)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RRIMGHYVFLDJCX-GHGWNVDSSA-N. The full InChI is InChI=1S/C19H21N5O4/c25-8-13-15(26)16(27)19(28-13)24-10-20-14-17(24)21-9-23-7-12(22-18(14)23)6-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,25-27H,6-8H2/t12-,13-,15-,16-,19?/m0/s1.
What are the key properties of (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 383.41 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[(8S)-8-benzyl-7,8-dihydroimidazo[2,1-f]purin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).