(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H25N3O4 — CID 44518707

IUPAC(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O4/c27-15-19-20(28)21(29)22(30-19)18-11-24-23(25-12-18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,19-22,27-29H,13-15H2/t19-,20-,21-,22+/m1/s1
InChIKeyQNKLMOVPQLAUKM-YSFYHYPLSA-N
MW407.47 g/mol
LogP1.84
Rot. Bonds7

About (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44518707) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44518707
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O4/c27-15-19-20(28)21(29)22(30-19)18-11-24-23(25-12-18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,19-22,27-29H,13-15H2/t19-,20-,21-,22+/m1/s1
InChIKeyQNKLMOVPQLAUKM-YSFYHYPLSA-N
XLogP1.84
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44518707) is (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QNKLMOVPQLAUKM-YSFYHYPLSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-15-19-20(28)21(29)22(30-19)18-11-24-23(25-12-18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,19-22,27-29H,13-15H2/t19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 407.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-(dibenzylamino)pyrimidin-5-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44518707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).