(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

C18H22ClN3O6 — CID 155551949

IUPAC(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3ccc(Cl)cc3)nc(N)n2)[C@H]1O
InChIInChI=1S/C18H22ClN3O6/c1-26-17-15(25)16(14(24)13(7-23)28-17)27-8-11-6-12(22-18(20)21-11)9-2-4-10(19)5-3-9/h2-6,13-17,23-25H,7-8H2,1H3,(H2,20,21,22)/t13-,14+,15-,16+,17-/m1/s1
InChIKeyRNGXGXAJHZLJRH-BPKGMFCQSA-N
MW411.84 g/mol
LogP0.35
Rot. Bonds6

About (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (PubChem CID 155551949) has the molecular formula C18H22ClN3O6 and a molecular weight of 411.84 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
PubChem CID155551949
Molecular FormulaC18H22ClN3O6
Molecular Weight411.84 g/mol
Exact Mass411.12
IUPAC Name(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3ccc(Cl)cc3)nc(N)n2)[C@H]1O
InChIInChI=1S/C18H22ClN3O6/c1-26-17-15(25)16(14(24)13(7-23)28-17)27-8-11-6-12(22-18(20)21-11)9-2-4-10(19)5-3-9/h2-6,13-17,23-25H,7-8H2,1H3,(H2,20,21,22)/t13-,14+,15-,16+,17-/m1/s1
InChIKeyRNGXGXAJHZLJRH-BPKGMFCQSA-N
XLogP0.35
TPSA140.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (CID 155551949) is (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3ccc(Cl)cc3)nc(N)n2)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The InChIKey is RNGXGXAJHZLJRH-BPKGMFCQSA-N. The full InChI is InChI=1S/C18H22ClN3O6/c1-26-17-15(25)16(14(24)13(7-23)28-17)27-8-11-6-12(22-18(20)21-11)9-2-4-10(19)5-3-9/h2-6,13-17,23-25H,7-8H2,1H3,(H2,20,21,22)/t13-,14+,15-,16+,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol has a molecular weight of 411.84 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is sourced from PubChem (CID 155551949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).